Interaction of Si Atom with the (001) Surface of TiN, AlN and TaN Compounds
Round 1
Reviewer 1 Report
Title: Interaction of Si atom with the (001) surface of TiN, AlN and 2 TaN compounds
The paper is an electronic structure calculation to rationale the interaction of Silicon atom. I cannot recommend publication of the paper in the current form. This paper needs to address the technical issues as below:
1. The paper has considered AlN, TiN and TaN; all are the crystal structures; not sure why the author mentioned compounds.
2. They have used the bulk structures of these Nitrides and we need to see the structural comparison with experimental data for lattice parameters and cell volume.
3. The author should use some Monte Carlo method to identify the possible Si positions on the metal surface.
4. Why only mono layer of Si is considered?
5. Why 5 Atomic layer of the metal surface is considered?
6. How much vacuum is used for the optimization.
7. Why the surface is chosen 2x2, an impact of Si coverage may be key to understand the coating behavior.
8. Why Dispersion correction is not used in the calculation? The calculation must be repeated to give the dispersion correction binding energy.
9. It may be good to compare the Silicon location by some experimental measurement like NMR and compare with simulation.
10. Certainly a mechanical property analysis need to be added to talk about the hardness before and after the coating.
English is fine, may need some minor editing.
Author Response
Dear Reviewer,
Thank you very much for your comments and useful suggestions, which allowed us to improve the quality of our paper. Please find attached the revised version of our manuscript "Interaction of Si atom with the (001) surface of TiN, AlN and TaN compounds":
Point 1: The paper has considered AlN, TiN and TaN; all are the crystal structures; not sure why the author mentioned compounds.
Response 1: A compound is defined as two or more different chemical elements combined in a fixed ratio. In our case metal and nitrogen atoms are chemically bonded in a 1:1 ratio. According the definition, it was decided to call the systems under consideration compounds.
Point 2: They have used the bulk structures of these Nitrides and we need to see the structural comparison with experimental data for lattice parameters and cell volume.
Response 2: In the section "2. Calculation Methods and Details", we have added Table 1 with the lattice parameters from our and other calculations and experimental work, and rewritten the corresponding text (see lines 110-111 and 128-129).
Point 3: The author should use some Monte Carlo method to identify the possible Si positions on the metal surface.
Response 3: The purpose of our work is to study from first principles the influence of silicon adsorption on the atomic and electronic structures of the (001) surface of TiN, AlN and TaN compounds with NaCl structure and to reveal from first principles the features of silicon interaction with surface metal and nitrogen atoms of these compounds. We agree that the use of the Monte Carlo method can also provide information about the mechanisms of migration and deposition of the silicon atom on the (001) surface of the considered compounds. However, in order to perform such calculations, it is necessary to have primary information about the character of the interaction between the Si atom and the surface, obtained from experiments or ab initio calculations. There is currently a serious lack of such information in the literature. The information obtained in this work will be used by our research group in the future to model the processes of sorption of silicon on the surface of the studied compounds and the formation of different crystalline phases using Monte Carlo and molecular dynamics methods.
Point 4: Why only mono layer of Si is considered?
Response 4: In Introduction we wrote that the study of the peculiarities of interaction between of Si atom with TiN, AlN and TaN compounds provides information for deep understanding of the initial stages of formation of various crystallites of the considered Ti-Al-Ta-Si-N composite. We want to fill in the missing information in the literature about the nature of the interaction of a single Si atom with the (001) surfaces of the considered compounds. For this purpose, we considered one fourth of a silicon monolayer to exclude the interaction between Si atoms. With this coverage degree the distance between Si atoms is ~ 6 Å and the interaction between them is negligible. This allows us to focus on the detailed study of the interaction of a single Si atom with surface atoms of the considered compounds. This information has been added to the section "2. Calculation Methods and Details" (see lines 117-119).
Point 5: Why 5 Atomic layer of the metal surface is considered?
Response 5: The five-layer film was chosen to reduce the computational time. In order to assess the validity and accuracy of our results, we investigated the effect of film thickness on the binding energy. It was shown that increasing the film thickness from 5 to 9 layers and relaxing the atomic positions in four surface atomic layers of the thicker film results in a change in the silicon binding energy of no more than 0.04 eV on the AlN and TiN surfaces and a more significant increase on the TaN surface (~ 0.4 eV). The more significant effect of film thickness on the silicon binding energy on the TaN surface is due to the strong relaxation and corrugation of the surface of this compound. Increase in the TaN(001) film thickness does not qualitatively change the results shown in Figure 3, as it increases the binding energies of silicon on this surface. This information has been added to the section "3.2. Binding Energy" (see lines 239-248).
Point 6: How much vacuum is used for the optimization.
Response 6 Typically, the vacuum width is chosen to be ~ 10 Å. In this case, the interaction between the films is negligible. In our calculation, the vacuum width equals to three lattice parameters: 12.78 Å, 12.20 Å, and 13.13 Å for TiN, AlN, and TaN, respectively. This information has been added to the text of the paper (lines 119-121).
Point 7: Why the surface is chosen 2x2, an impact of Si coverage may be key to understand the coating behavior.
Response 7: The interaction of silicon with the surface (001) of AlN, TiN and TaN compounds has been studied in the 2x2 structure corresponding to a coverage degree of 25%. At this coverage degree, the distance between silicon atoms was ~ 6 Å. Such the distance excludes the direct interaction of silicon atoms among themselves and allows the study of the interaction of a single Si atom with the surface atoms of the compounds. This concentration of Si atoms is close to the concentrations envisaged in the future for the formation of nanocrystalline multicomponent coatings based on Ti-Al-Ta-Si-N solid solution.
Point 8: Why Dispersion correction is not used in the calculation? The calculation must be repeated to give the dispersion correction binding energy.
Response 8: The Dispersion correction gives a significant change for Van der Waals materials where chemical bonding is absent. In the considered system the chemical interaction is strong (the binding energy of Si with the considered surface varies from 1 to 6 eV). The Van der Waals interaction in the considered system is negligibly small and is therefore not taken into account.
Point 9: It may be good to compare the Silicon location by some experimental measurement like NMR and compare with simulation.
Response 9: Unfortunately, we did not find in the literature any experimental data on the location of silicon on the (001) surface of the compounds considered. This fact motivated our study mainly to provide the fundamental information on the deposition sites of silicon atoms and the peculiarities of their interaction with metal (Ti, Al or Ta) and N atoms. If you know of any such work, we would be very grateful if you would let us know.
Point 10: Certainly a mechanical property analysis need to be added to talk about the hardness before and after the coating.
Response 10: This does not make sense because the systems we are studying are model systems that we have used to study the interaction of silicon atoms with the (001) surface of TiN, AlN and TaN compounds. We focused on a first-principles study of the peculiarities of the interaction between silicon and atoms on the (001) surface of TiN, AlN and TaN compounds with NaCl structure.
The authors thank the reviewer for valuable comments and useful discussions.
Look forward to your favorable consideration.
Sincerely,
Svyatkin Leonid,
Associate Professor,
National Research Tomsk Polytechnic University
svyatkin@tpu.ru
Reviewer 2 Report
The article is devoted to the study of the interaction properties of Si with the (001) surface of AlN, TiN and TaN compounds with the possibility of using ab initio calculations. In general, the statement of the problem and the purpose of the presented study are very interesting and promising, and the results obtained have a high level of scientific novelty. The material of the article, as well as all the presented results, fully correspond to the subject of the declared journal. However, in the opinion of the reviewer, this work can be accepted only if the authors answer all the questions raised by the reviewer when analyzing this article.
1. The authors should describe in the abstract a lot about the relevance of research, as well as the reasons for choosing research as an object of nitrides, which are highly resistant to mechanical external influences.
2. The authors should describe more exactly how the relative displacement ∆/dbulk of atoms in the surface and two subsurface layers was calculated depending on the type of materials.
3. Authors should provide more details on exactly how the Binding Energy values were calculated for the samples under study.
4. Authors should reflect the details of the Charge Density Distribution calculations depending on the type of materials.
5. To technical remarks. For all calculated values, it is necessary to provide data on errors or the root mean square standard deviation.
Author Response
Dear Reviewer,
Thank you very much for your comments and useful suggestions, which allowed us to improve the quality of our paper. Please find attached the revised version of our manuscript "Interaction of Si atom with the (001) surface of TiN, AlN and TaN compounds":
Point 1: The authors should describe in the abstract a lot about the relevance of research, as well as the reasons for choosing research as an object of nitrides, which are highly resistant to mechanical external influences.
Response 1: We have added the information about the relevance of our research to the abstract (lines 10-21).
Point 2: The authors should describe more exactly how the relative displacement ∆/dbulk of atoms in the surface and two subsurface layers was calculated depending on the type of materials.
Response 2: We have carefully rewritten this part of the text (lines 176-181).
Point 3: Authors should provide more details on exactly how the Binding Energy values were calculated for the samples under study.
Response 3: The binding energy values were calculated using the classical formula used in other similar DFT calculations. According to formula (3), we find the minimum energy required to release a Si atom from the surface of the MeN system. When this value is positive, it is a quantitative characterization of the Si-MeN bond strength. This information has been added to the text of the paper (lines 215-217).
Point 4: Authors should reflect the details of the Charge Density Distribution calculations depending on the type of materials.
Response 4: The electron density distribution was calculated in a standard way. First, the atomic structure of the investigated systems was optimized. Details of these calculations are given in section "2. Methods and Details of the Calculations". Then the self-consistent charge density was calculated for the optimized structures. It was considered that self-consistency of the electron density was achieved when the root mean square deviation of the output valence electron charge density from the input became less than 10–3 electron/Å3, corresponding to a total energy convergence no worse than 10–6 eV. We have added this information to the text of our paper.
Point 5: To technical remarks. For all calculated values, it is necessary to provide data on errors or the root mean square standard deviation.
Response 5: The accuracy of our calculations is determined by the convergence criteria for the total energy and the forces acting on the atoms, which are given in the section "2. Methods and Details of the Calculations". The root mean square standard deviation can be determined if there is some statistical dispersion of the results. In our case, as a result of the processes of self-consistency of the electron density and optimization of the atomic structure, we always obtain a single value of the system properties within the above-mentioned errors.
The authors thank the reviewer for valuable comments and useful discussions.
Look forward to your favorable consideration.
Sincerely,
Svyatkin Leonid,
Associate Professor,
National Research Tomsk Polytechnic University
svyatkin@tpu.ru
Reviewer 3 Report
As an expert reviewer, I have reviewed the paper titled "Interaction of Si atom with the (001) surface of TiN, AlN, and TaN compounds." The study explores the adsorption of silicon on the (001) surface of different nitride compounds using ab initio calculations. Overall, the work presents valuable insights into the interaction between silicon and nitride surfaces. However, to enhance the quality and comprehensiveness of the paper, I recommend addressing the following important scientific comments in detail:
1. Clarify the Purpose and Motivation: The abstract should provide a clearer and more concise explanation of the study's objectives and the significance of investigating the interaction of Si with AlN, TiN, and TaN surfaces. The authors should highlight the potential applications or relevance of this research in the introduction.
2. Provide Background Information: The introduction should include a brief background section that explains the relevance of studying the interaction between silicon and nitride surfaces. It should also discuss any related works and emphasize the gaps in the existing literature that the current study aims to fill citing seminal work with the sentence ´This is important for the search of the optimal composition of multicomponent coatings with enhanced characteristics ´.
3. Discuss Methodological Details: The paper lacks detailed information about the computational methods employed in the ab initio calculations (model number, software details, etc.). The authors should provide a clear description of the theoretical framework, basis sets, exchange-correlation functionals, and convergence criteria used in their calculations.
4. Report Convergence Tests: The authors should demonstrate the convergence of their calculations by performing additional tests, such as testing the impact of basis set size, k-point sampling, and energy cutoff on the results. This information is crucial for assessing the reliability and accuracy of the presented data.
5. Present and Interpret Results: While the paper mentions the increase in surface relaxation and corrugation upon silicon adsorption, it does not provide quantitative values or discuss the physical implications of these changes in detail. The authors should present numerical results for the observed corrugation and discuss how these changes affect the surface properties.
6. Comparison with Experimental Data: The authors should attempt to compare their findings with relevant experimental results available in the literature. This will help validate the accuracy of the computational approach and provide a better understanding of the practical implications of the study.
7. Thoroughly Discuss Adsorption Positions: The paper should extensively discuss the different adsorption positions of silicon on the (001) surfaces of AlN, TiN, and TaN. The authors should elucidate the reasons behind the preference of Si adsorption at specific sites and provide insights into the local electronic and geometric properties influencing these preferences.
8. Elaborate on Bonding Analysis: The bonding analysis of silicon with the nitride surfaces is a crucial aspect of the study. The authors should provide a more detailed discussion of the covalent and ionic character of Si bonds at different adsorption positions. This discussion should be supported by a quantitative analysis of the valence electron density and crystal orbital Hamiltonian population. In addition, cite https://doi.org/10.3390/coatings13061095 with the sentence ´ Integrating the COHP over the energy to the Fermi level for 110 a pair of atoms gives the bond strength in terms of its contribution to the band structure 111 energy ´
9. Address Limitations and Uncertainties: Every study has its limitations, and the authors should acknowledge and discuss the limitations of their approach. They should address potential uncertainties in their results and suggest avenues for future research to overcome these limitations.
10. Conclude with Insights and Implications: The conclusion should summarize the key findings and insights gained from the study. Additionally, the authors should discuss the broader implications of their results in the context of materials science and engineering applications.
Minor editing of English language required
Author Response
Dear Reviewer,
Thank you very much for your comments and useful suggestions, which allowed us to improve the quality of our paper. Please find attached the revised version of our manuscript "Interaction of Si atom with the (001) surface of TiN, AlN and TaN compounds":
Point 1: Clarify the Purpose and Motivation: The abstract should provide a clearer and more concise explanation of the study's objectives and the significance of investigating the interaction of Si with AlN, TiN, and TaN surfaces. The authors should highlight the potential applications or relevance of this research in the introduction.
Response 1: We have added the information about the relevance of our research to the abstract (lines 10-21).
Point 2: Provide Background Information: The introduction should include a brief background section that explains the relevance of studying the interaction between silicon and nitride surfaces. It should also discuss any related works and emphasize the gaps in the existing literature that the current study aims to fill citing seminal work with the sentence ´This is important for the search of the optimal composition of multicomponent coatings with enhanced characteristics´.
Response 2: We have added the necessary information to Introduction to explain the relevance of studying the interaction between silicon and surface of the considered nitride (lines 60-76).
Point 3: Discuss Methodological Details: The paper lacks detailed information about the computational methods employed in the ab initio calculations (model number, software details, etc.). The authors should provide a clear description of the theoretical framework, basis sets, exchange-correlation functionals, and convergence criteria used in their calculations.
Response 3: In our work we use methods and approaches that are well proven and tested on many different systems. Therefore, we did not need to investigate their influence on the calculation results in detail. However, we have investigated the effect of the size of the plane wave basis set, the k-point set and the film thickness on the accuracy of the results obtained. Based on the results of these investigations, we have chosen the variant that allows us to achieve good accuracy with minimal computational time.
Point 4: Report Convergence Tests: The authors should demonstrate the convergence of their calculations by performing additional tests, such as testing the impact of basis set size, k-point sampling, and energy cutoff on the results. This information is crucial for assessing the reliability and accuracy of the presented data.
Response 4: The results of the convergence test and its discussion have been added to the text of the paper (lines 230-249)
Point 5: Present and Interpret Results: While the paper mentions the increase in surface relaxation and corrugation upon silicon adsorption, it does not provide quantitative values or discuss the physical implications of these changes in detail. The authors should present numerical results for the observed corrugation and discuss how these changes affect the surface properties.
Response 5: In our work we studied the peculiarities of the interaction of Si atoms with the (001) surface of TiN, AlN and TaN compounds, which are structural units of the Ti-Al-Ta-N system, in order to obtain information on the nature of silicon bonding with metal and nitrogen atoms on the surface. In the future, this information will be used to study the surface of a multicomponent Ti-Al-Ta-Si-N film and to model silicon sorption and desorption processes. In the text of the paper we have added the information that significant surface corrugation improves the surface adhesion properties by increasing the number of possible adsorption positions (lines 214). There is little point in discussing the influence of surface corrugation in detail, as the studied objects are model objects and are only used by us to obtain information that is not available in the literature.
Point 6: Comparison with Experimental Data: The authors should attempt to compare their findings with relevant experimental results available in the literature. This will help validate the accuracy of the computational approach and provide a better understanding of the practical implications of the study.
Response 6: Unfortunately, we did not find in the literature any experimental data on the location of silicon on the (001) surface and its interaction. This fact mainly motivated our study to provide some information on the deposition sites of silicon atoms and the peculiarities of their interaction with metal atoms (Ti, Al or Ta) and N. If you know of any such work, we would be very grateful if you could let us know. To validate the accuracy of the computational approach and to provide a better understanding of the practical implications of the study, we have included the lattice parameters from experimental work and other calculations in Table 1 (lines 127-129).
Point 7: Thoroughly Discuss Adsorption Positions: The paper should extensively discuss the different adsorption positions of silicon on the (001) surfaces of AlN, TiN, and TaN. The authors should elucidate the reasons behind the preference of Si adsorption at specific sites and provide insights into the local electronic and geometric properties influencing these preferences.
Response 7: We have added a discussion of the results of the Si-N and Si-Me bond strength and Bader charge transfer analyses to explain the reasons for favoring Si adsorption at certain positions (lines 518-539).
Point 8: Elaborate on Bonding Analysis: The bonding analysis of silicon with the nitride surfaces is a crucial aspect of the study. The authors should provide a more detailed discussion of the covalent and ionic character of Si bonds at different adsorption positions. This discussion should be supported by a quantitative analysis of the valence electron density and crystal orbital Hamiltonian population. In addition, cite https://doi.org/10.3390/coatings13061095 with the sentence ´ Integrating the COHP over the energy to the Fermi level for 110 a pair of atoms gives the bond strength in terms of its contribution to the band structure 111 energy ´
Response 8: We have added the information about the results of integrating the pCOHP over the energy up to the Fermi level and its discussion to the paper (lines 518-557). The detailed discussion of the covalent and ionic character of Si bonds at different adsorption positions has been added. The sentence «Integrating the –pCOHP values over the energy up to the Fermi level for a pair of atoms gives the bond strength in terms of its contribution to the band structure energy» has been added to the text with appropriate references.
Point 9: Address Limitations and Uncertainties: Every study has its limitations, and the authors should acknowledge and discuss the limitations of their approach. They should address potential uncertainties in their results and suggest avenues for future research to overcome these limitations.
Response 9: Our calculations are modelling and are intended to provide information that is not available in the literature. In the future we will consider more real systems, taking into account the uncertainties and limitations we have allowed in this work. Information on the influence of the film thickness and the choice of the degree of silicon coating on the surface has been added to the text of the paper (lines 239-248 and 117-119, respectively).
Point 10: Conclude with Insights and Implications: The conclusion should summarize the key findings and insights gained from the study. Additionally, the authors should discuss the broader implications of their results in the context of materials science and engineering applications.
Response 10: We have added the information about the further use of our result in the context of materials science and engineering applications to Conclusions (lines 590-594).
The authors thank the reviewer for valuable comments and useful discussions.
Look forward to your favorable consideration.
Sincerely,
Svyatkin Leonid,
Associate Professor,
National Research Tomsk Polytechnic University
svyatkin@tpu.ru
Reviewer 4 Report
The current version of the manuscript does not yet look worthy in this form and, at least, needs to be improved.
1. The motivation of the work is not disclosed enough, because it is not clear for what applications this is really important. This is important to disclose so that it would be understandable and could attract more readers. A large number of old references have a certain drawback that does not confirm the novelty and relevance.
2. It should be stated (maybe even in the title) that compounds under study are in cubic structure. For AlN and TaN hexagonal structures are more common.
3. The size of the model is not clearly described. How many atoms are there in total and what is the distance between silicon atoms? It might be very small, so that normal relaxation of the surface after adsorption is not possible.
4. How did you deal with unpaired d electrons on Ti and Ta?
5. Since these materials are very important for nuclear materials science because of their radiation resistance, this circumstance, as well as the role of point defects, are important and require some discussion, because Si atoms can interact with point defects.
6. The behavior of silicon in the bulk of the crystal, especially in terms of charge compensation, requires discussion from the point of view of generality.
Author Response
Dear Reviewer,
Thank you very much for your comments and useful suggestions, which allowed us to improve the quality of our paper. Please find attached the revised version of our manuscript "Interaction of Si atom with the (001) surface of TiN, AlN and TaN compounds":
Point 1: The motivation of the work is not disclosed enough, because it is not clear for what applications this is really important. This is important to disclose so that it would be understandable and could attract more readers. A large number of old references have a certain drawback that does not confirm the novelty and relevance.
Response 1: We have added to Introduction the necessary information explaining the relevance of studying the interaction of silicon with the surface (see lines 60-76). Unfortunately, in the literature we found only a few works [9,11,12] dedicated to the study of the interaction of silicon with the considered compounds. This fact motivated our study mainly to provide the fundamental information on the deposition sites of silicon atoms and the peculiarities of their interaction with metal (Ti, Al or Ta) and N atoms. If you know of any such work, we would be very grateful if you would let us know.
Point 2: It should be stated (maybe even in the title) that compounds under study are in cubic structure. For AlN and TaN hexagonal structures are more common.
Response 2: We have added the information about the considered structure of the AlN and TaN compounds to the abstract (lines 17 and 19).
Point 3: The size of the model is not clearly described. How many atoms are there in total and what is the distance between silicon atoms? It might be very small, so that normal relaxation of the surface after adsorption is not possible.
Response 3: We have added to the section "2. Methods and Details of the Calculations" all the necessary information about the cell size and the total energy convergence criterion (lines 105-121). We have investigated the effect of the size of the plane wave basis set, the k-point set, and the film thickness on the accuracy of the results obtained. Based on the results of these investigations, we have chosen the variant that allows us to achieve good accuracy with minimal computational time. The results of the convergence test and its discussion have been added to the text of the paper (lines 230-249).
Point 4: How did you deal with unpaired d electrons on Ti and Ta?
Response 4: We study solids, not molecules or single atoms, so there are no unpaired electrons in our calculations.
Point 5: Since these materials are very important for nuclear materials science because of their radiation resistance, this circumstance, as well as the role of point defects, are important and require some discussion, because Si atoms can interact with point defects.
Response 5: In our work, we have studied the peculiarities of the interaction of Si atoms with the (001) surface of TiN, AlN, and TaN compounds, which are structural units of the Ti-Al-Ta-N system, in order to obtain information about the nature of silicon bonding with metal and nitrogen atoms on the surface. In the future, this information will be used to study the surface of a multicomponent Ti-Al-Ta-Si-N film and to model silicon sorption and desorption processes. The study of the point defect role will be useful in the case of silicon adsorption on the surface of the multicomponent Ti-Al-Ta-N film.
Point 6: The behavior of silicon in the bulk of the crystal, especially in terms of charge compensation, requires discussion from the point of view of generality.
Response 6: We wrote in Introduction that Si atoms interact preferentially with N atoms forming amorphous Si3N4 phase and are found in small amounts in the crystalline TiN, Ti1− xAlxN and TaN phases due to the poor solubility. For this reason, we consider it unreasonable to study silicon in the bulk of the investigated compounds.
The authors thank the reviewer for valuable comments and useful discussions.
Look forward to your favorable consideration.
Sincerely,
Svyatkin Leonid,
Associate Professor,
National Research Tomsk Polytechnic University
svyatkin@tpu.ru
Round 2
Reviewer 1 Report
The authors have replied to my queries and I am satisfied with the answers.
The English seems to be fine to me.
Author Response
Dear Reviewer,
the authors thank you for valuable comments and useful discussion.
Sincerely,
Svyatkin Leonid,
Associate Professor,
National Research Tomsk Polytechnic University
svyatkin@tpu.ru
Reviewer 2 Report
The authors answered all the questions, the article can be accepted for publication.
Author Response
Dear Reviewer,
the authors thank you for valuable comments and useful discussion.
Sincerely,
Svyatkin Leonid,
Associate Professor,
National Research Tomsk Polytechnic University
svyatkin@tpu.ru
Reviewer 3 Report
accept
regarding point Point 8: Elaborate on Bonding Analysis: The bonding analysis of silicon with the nitride surfaces is a crucial aspect of the study. The authors should provide a more detailed discussion of the covalent and ionic character of Si bonds at different adsorption positions. This discussion should be supported by a quantitative analysis of the valence electron density and crystal orbital Hamiltonian population. In addition, cite https://doi.org/10.3390/coatings13061095 with the sentence ´ Integrating the COHP over the energy to the Fermi level for 110 a pair of atoms gives the bond strength in terms of its contribution to the band structure 111 energy ´, authors addressed the point but did not cited the reference mentioned therein. Please cite that report and then paper can be accepted in present form.
Author Response
Dear Reviewer,
Please find attached the revised version of our manuscript "Interaction of Si atom with the (001) surface of TiN, AlN and TaN compounds":
Point 1: regarding point Point 8: Elaborate on Bonding Analysis: The bonding analysis of silicon with the nitride surfaces is a crucial aspect of the study. The authors should provide a more detailed discussion of the covalent and ionic character of Si bonds at different adsorption positions. This discussion should be supported by a quantitative analysis of the valence electron density and crystal orbital Hamiltonian population. In addition, cite https://doi.org/10.3390/coatings13061095 with the sentence ´ Integrating the COHP over the energy to the Fermi level for 110 a pair of atoms gives the bond strength in terms of its contribution to the band structure 111 energy ´, authors addressed the point but did not cited the reference mentioned therein. Please cite that report and then paper can be accepted in present form.
Response 1: We have sited https://doi.org/10.3390/coatings13061095 with the sentence "Integrating the -pCOHP values over the energy up to the Fermi level (-IpCOHP) for a pair of atoms gives the bond strength in terms of its contribution to the band structure energy " (lines 519-521 and 710).
The authors thank you for valuable comments and useful discussions.
Sincerely,
Svyatkin Leonid,
Associate Professor,
National Research Tomsk Polytechnic University
svyatkin@tpu.ru
Reviewer 4 Report
The authors have successfully improved the original version of their manuscript, responding constructively to all the comments/recommendations of the reviewer. Therefore, the article can be recommended for publication.
Author Response
Dear Reviewer,
the authors thank you for valuable comments and useful discussion.
Sincerely,
Svyatkin Leonid,
Associate Professor,
National Research Tomsk Polytechnic University
svyatkin@tpu.ru
