International Journal of Molecular Sciences

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20 pages, 3327 KiB

Open AccessArticle

Pentacoordinated Organotin(IV) Complexes as an Alternative in the Design of Highly Efficient Optoelectronic and Photovoltaic Devices: Synthesis and Photophysical Characterization

by María Elena Sánchez Vergara, Elizabeth Gómez, Emiliano Toledo Dircio, José Ramón Álvarez Bada, Samuel Cuenca Pérez, José Miguel Galván Hidalgo, Arturo González Hernández and Simón Hernández Ortega

Int. J. Mol. Sci. 2023, 24(6), 5255; https://doi.org/10.3390/ijms24065255 - 09 Mar 2023

Cited by 1 | Viewed by 1370

Abstract

The synthesis of four pentacoordinated organotin(IV) complexes prepared in a one-pot reaction from 2-hydroxy-1-naphthaldehyde, 2-amino-3-hydroxypyridine and organotin oxides is reported. The complexes were characterized by UV-Vis, IR, MS, ¹H, ¹³C and ¹¹⁹Sn NMR techniques. The compound based on 2,2-diphenyl-6-aza-1,3-dioxa-2-stannanaphtho[1,2-h]pyrido[3,2-d]cyclononene revealed [...] Read more.

The synthesis of four pentacoordinated organotin(IV) complexes prepared in a one-pot reaction from 2-hydroxy-1-naphthaldehyde, 2-amino-3-hydroxypyridine and organotin oxides is reported. The complexes were characterized by UV-Vis, IR, MS, ¹H, ¹³C and ¹¹⁹Sn NMR techniques. The compound based on 2,2-diphenyl-6-aza-1,3-dioxa-2-stannanaphtho[1,2-h]pyrido[3,2-d]cyclononene revealed the formation of a monomeric complex with a distorted five-coordinated molecular geometry intermediate between the trigonal bipyramidal and square pyramidal. In order to find possible applications in photovoltaic devices, hybrid films of organotin(IV) complexes embedded in poly(3,4-ethylenedioxythiophene):poly(styrenesulfonate) (PEDOT:PSS) with graphene were deposited. The topographic and mechanical properties were examined. The film with the complex integrated into the cyclohexyl substituent has high plastic deformation, with a maximum stress of 1.69 × 10⁷ Pa and a Knoop hardness of 0.061. The lowest values of 1.85 eV for the onset gap and 3.53 eV for the energy gap were obtained for the heterostructure having the complex with the phenyl substituent. Bulk heterojunction devices were fabricated; these devices showed ohmic behavior at low voltages and a space-charge-limited current (SCLC) conduction mechanism at higher voltages. A value of 0.02 A was found for the maximum carried current. The SCLC mechanism suggests hole mobility values of between 2.62 × 10⁻² and 3.63 cm²/V^.s and concentrations of thermally excited holes between 2.96 × 10¹⁸ and 4.38 × 10¹⁸ m⁻³. Full article

(This article belongs to the Special Issue Advancements in Solar Cells and Materials for Photovoltaics)

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13 pages, 3449 KiB

Open AccessArticle

Photocatalytic Properties of

ZnO : Al / {MAPbI}_{3} / {Fe}_{2} O_{3}

Heterostructure: First-Principles Calculations

by Ahmed Al-Shami, Anass Sibari, Zouhir Mansouri, Majid El Kassaoui, Abdallah El Kenz, Abdelilah Benyoussef, Mohammed Loulidi, Mustapha Jouiad, Amine El Moutaouakil and Omar Mounkachi

Int. J. Mol. Sci. 2023, 24(5), 4856; https://doi.org/10.3390/ijms24054856 - 02 Mar 2023

Cited by 2 | Viewed by 1635

Abstract

We report on theoretical investigations of a methylammonium lead halide perovskite system loaded with iron oxide and aluminum zinc oxide (

ZnO : Al / {MAPbI}_{3} / {Fe}_{2} O_{3}

) as a potential photocatalyst. When excited with visible light, this [...] Read more.

We report on theoretical investigations of a methylammonium lead halide perovskite system loaded with iron oxide and aluminum zinc oxide (

ZnO : Al / {MAPbI}_{3} / {Fe}_{2} O_{3}

) as a potential photocatalyst. When excited with visible light, this heterostructure is demonstrated to achieve a high hydrogen production yield via a z-scheme photocatalysis mechanism. The

{Fe}_{2} O_{3}

:

{MAPbI}_{3}

heterojunction plays the role of an electron donor, favoring the hydrogen evolution reaction (HER), and the

ZnO : Al

compound acts as a shield against ions, preventing the surface degradation of

{MAPbI}_{3}

during the reaction, hence improving the charge transfer in the electrolyte. Moreover, our findings indicate that the

ZnO : Al / {MAPbI}_{3}

heterostructure effectively enhances electrons/holes separation and reduces their recombination, which drastically improves the photocatalytic activity. Based on our calculations, our heterostructure yields a high hydrogen production rate, estimated to be

265.05 μ mol / g

and

362.99 μ mol / g

, respectively, for a neutral pH and an acidic pH of 5. These theoretical yield values are very promising and provide interesting inputs for the development of stable halide perovskites known for their superlative photocatalytic properties. Full article

(This article belongs to the Special Issue Advancements in Solar Cells and Materials for Photovoltaics)

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26 pages, 23557 KiB

Open AccessArticle

Carrier Transport in Colloidal Quantum Dot Intermediate Band Solar Cell Materials Using Network Science

by Lucas Cuadra, Sancho Salcedo-Sanz and José Carlos Nieto-Borge

Int. J. Mol. Sci. 2023, 24(4), 3797; https://doi.org/10.3390/ijms24043797 - 14 Feb 2023

Cited by 1 | Viewed by 1621

Abstract

Colloidal quantum dots (CQDs) have been proposed to obtain intermediate band (IB) materials. The IB solar cell can absorb sub-band-gap photons via an isolated IB within the gap, generating extra electron-hole pairs that increase the current without degrading the voltage, as has been [...] Read more.

Colloidal quantum dots (CQDs) have been proposed to obtain intermediate band (IB) materials. The IB solar cell can absorb sub-band-gap photons via an isolated IB within the gap, generating extra electron-hole pairs that increase the current without degrading the voltage, as has been demonstrated experimentally for real cells. In this paper, we model the electron hopping transport (HT) as a network embedded in space and energy so that a node represents the first excited electron state localized in a CQD while a link encodes the Miller–Abrahams (MA) hopping rate for the electron to hop from one node (=state) to another, forming an “electron-HT network”. Similarly, we model the hole-HT system as a network so that a node encodes the first hole state localized in a CQD while a link represents the MA hopping rate for the hole to hop between nodes, leading to a “hole-HT network”. The associated network Laplacian matrices allow for studying carrier dynamics in both networks. Our simulations suggest that reducing both the carrier effective mass in the ligand and the inter-dot distance increases HT efficiency. We have found a design constraint: It is necessary for the average barrier height to be larger than the energetic disorder to not degrade intra-band absorption. Full article

(This article belongs to the Special Issue Advancements in Solar Cells and Materials for Photovoltaics)

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16 pages, 3609 KiB

Open AccessArticle

Polymeric Interlayer in CdS-Free Electron-Selective Contact for Sb₂Se₃ Thin-Film Solar Cells

by David Rovira, Eloi Ros, Thomas Tom, Maykel Jiménez, José Miguel Asensi, Cristobal Voz, Julian López-Vidrier, Joaquim Puigdollers, Joan Bertomeu and Edgardo Saucedo

Int. J. Mol. Sci. 2023, 24(4), 3088; https://doi.org/10.3390/ijms24043088 - 04 Feb 2023

Cited by 1 | Viewed by 1243

Abstract

High open-circuit voltage in Sb₂Se₃ thin-film solar cells is a key challenge in the development of earth-abundant photovoltaic devices. CdS selective layers have been used as the standard electron contact in this technology. Long-term scalability issues due to cadmium toxicity [...] Read more.

High open-circuit voltage in Sb₂Se₃ thin-film solar cells is a key challenge in the development of earth-abundant photovoltaic devices. CdS selective layers have been used as the standard electron contact in this technology. Long-term scalability issues due to cadmium toxicity and environmental impact are of great concern. In this study, we propose a ZnO-based buffer layer with a polymer-film-modified top interface to replace CdS in Sb₂Se₃ photovoltaic devices. The branched polyethylenimine layer at the ZnO and transparent electrode interface enhanced the performance of Sb₂Se₃ solar cells. An important increase in open-circuit voltage from 243 mV to 344 mV and a maximum efficiency of 2.4% was achieved. This study attempts to establish a relation between the use of conjugated polyelectrolyte thin films in chalcogenide photovoltaics and the resulting device improvements. Full article

(This article belongs to the Special Issue Advancements in Solar Cells and Materials for Photovoltaics)

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15 pages, 4992 KiB

Open AccessArticle

Growth of GaN Thin Films Using Plasma Enhanced Atomic Layer Deposition: Effect of Ammonia-Containing Plasma Power on Residual Oxygen Capture

by Shicong Jiang, Wan-Yu Wu, Fangbin Ren, Chia-Hsun Hsu, Xiaoying Zhang, Peng Gao, Dong-Sing Wuu, Chien-Jung Huang, Shui-Yang Lien and Wenzhang Zhu

Int. J. Mol. Sci. 2022, 23(24), 16204; https://doi.org/10.3390/ijms232416204 - 19 Dec 2022

Cited by 3 | Viewed by 1686

Abstract

In recent years, the application of (In, Al, Ga)N materials in photovoltaic devices has attracted much attention. Like InGaN, it is a direct band gap material with high absorption at the band edge, suitable for high efficiency photovoltaic devices. Nonetheless, it is important [...] Read more.

In recent years, the application of (In, Al, Ga)N materials in photovoltaic devices has attracted much attention. Like InGaN, it is a direct band gap material with high absorption at the band edge, suitable for high efficiency photovoltaic devices. Nonetheless, it is important to deposit high-quality GaN material as a foundation. Plasma-enhanced atomic layer deposition (PEALD) combines the advantages of the ALD process with the use of plasma and is often used to deposit thin films with different needs. However, residual oxygen during growth has always been an unavoidable issue affecting the quality of the resulting film, especially in growing gallium nitride (GaN) films. In this study, the NH₃-containing plasma was used to capture the oxygen absorbed on the growing surface to improve the quality of GaN films. By diagnosing the plasma, NH₂, NH, and H radicals controlled by the plasma power has a strong influence not only on the oxygen content in growing GaN films but also on the growth rate, crystallinity, and surface roughness. The NH and NH₂ radicals contribute to the growth of GaN films while the H radicals selectively dissociate Ga-OH bonds on the film surface and etch the grown films. At high plasma power, the GaN film with the lowest Ga-O bond ratio has a saturated growth rate, a better crystallinity, a rougher surface, and a lower bandgap. In addition, the deposition mechanism of GaN thin films prepared with a trimethylgallium metal source and NH₃/Ar plasma PEALD involving oxygen participation or not is also discussed in the study. Full article

(This article belongs to the Special Issue Advancements in Solar Cells and Materials for Photovoltaics)

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11 pages, 2914 KiB

Open AccessArticle

Exploring Cu-Doping for Performance Improvement in Sb₂Se₃ Photovoltaic Solar Cells

by Giulia Spaggiari, Danilo Bersani, Davide Calestani, Edmondo Gilioli, Enos Gombia, Francesco Mezzadri, Michele Casappa, Francesco Pattini, Giovanna Trevisi and Stefano Rampino

Int. J. Mol. Sci. 2022, 23(24), 15529; https://doi.org/10.3390/ijms232415529 - 08 Dec 2022

Cited by 6 | Viewed by 1533

Abstract

Copper-doped antimony selenide (Cu-doped Sb₂Se₃) thin films were deposited as absorber layers in photovoltaic solar cells using the low-temperature pulsed electron deposition (LT-PED) technique, starting from Sb₂Se₃ targets where part of the Sb was replaced with [...] Read more.

Copper-doped antimony selenide (Cu-doped Sb₂Se₃) thin films were deposited as absorber layers in photovoltaic solar cells using the low-temperature pulsed electron deposition (LT-PED) technique, starting from Sb₂Se₃ targets where part of the Sb was replaced with Cu. From a crystalline point of view, the best results were achieved for thin films with about Sb_1.75Cu_0.25Se₃ composition. In order to compare the results with those previously obtained on undoped thin films, Cu-doped Sb₂Se₃ films were deposited both on Mo- and Fluorine-doped Tin Oxide (FTO) substrates, which have different influences on the film crystallization and grain orientation. From the current-voltage analysis it was determined that the introduction of Cu in the Sb₂Se₃ absorber enhanced the open circuit voltage (V_OC) up to remarkable values higher than 500 mV, while the free carrier density became two orders of magnitude higher than in pure Sb₂Se₃-based solar cells. Full article

(This article belongs to the Special Issue Advancements in Solar Cells and Materials for Photovoltaics)

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14 pages, 3731 KiB

Open AccessArticle

Improved Power Conversion Efficiency with Tunable Electronic Structures of the Cation-Engineered [A_i]PbI₃ Perovskites for Solar Cells: First-Principles Calculations

by Ahmed Al-Shami, Anass Sibari, Abdallah El Kenz, Abdelilah Benyoussef, Amine El Moutaouakil and Omar Mounkachi

Int. J. Mol. Sci. 2022, 23(21), 13556; https://doi.org/10.3390/ijms232113556 - 04 Nov 2022

Cited by 2 | Viewed by 1537

Abstract

Higher power conversion efficiencies for photovoltaic devices can be achieved through simple and low production cost processing of

{APbI}_{3} (A = {CH}_{3} {NH}_{3}, {CHN}_{2} H_{4}, \dots)

perovskites. Due to their limited long-term stability, however, [...] Read more.

Higher power conversion efficiencies for photovoltaic devices can be achieved through simple and low production cost processing of

{APbI}_{3} (A = {CH}_{3} {NH}_{3}, {CHN}_{2} H_{4}, \dots)

perovskites. Due to their limited long-term stability, however, there is an urgent need to find alternative structural combinations for this family of materials. In this study, we propose to investigate the prospects of cation-substitution within the A-site of the

{APbI}_{3}

perovskite by selecting nine substituting organic and inorganic cations to enhance the stability of the material. The tolerance and the octahedral factors are calculated and reported as two of the most critical geometrical features, in order to assess which perovskite compounds can be experimentally designed. Our results showed an improvement in the thermal stability of the organic cation substitutions in contrast to the inorganic cations, with an increase in the power conversion efficiency of the Hydroxyl-ammonium (NH₃OH) substitute to η = 25.84%. Full article

(This article belongs to the Special Issue Advancements in Solar Cells and Materials for Photovoltaics)

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12 pages, 5337 KiB

Open AccessArticle

Novel High Conductive Ceramic Materials Based on Two-Layer Perovskite BaLa₂In₂O₇

by Nataliia Tarasova, Anzhelika Bedarkova, Irina Animitsa, Ekaterina Abakumova, Ksenia Belova and Hala Kreimesh

Int. J. Mol. Sci. 2022, 23(21), 12813; https://doi.org/10.3390/ijms232112813 - 24 Oct 2022

Cited by 8 | Viewed by 1433

Abstract

The tasks of quality environmental improvement and the development of new energy sources are very relevant. Hydrogen-operating electrochemical devices are strongly needed innovative ceramic materials with target properties, one of which is a high level of proton conductivity. It this paper, the possibility [...] Read more.

The tasks of quality environmental improvement and the development of new energy sources are very relevant. Hydrogen-operating electrochemical devices are strongly needed innovative ceramic materials with target properties, one of which is a high level of proton conductivity. It this paper, the possibility of proton conductivity in acceptor-doped two-layer compositions based on BaLa₂In₂O₇ was proved for the first time. It was proved that doping leads to an increase in conductivity values up to ~1.5 orders of magnitude. The most conductive is the BaLa_1.9Sr_0.1In₂O_6.95 composition which demonstrates protonic conductivity value 2 × 10^–5 S/cm at 450 °C. The acceptor-doped two-layer perovskites is a novel prospective class of proton-conducting materials, and further modification of their composition opens up a new method for the design of electrochemical energy generation devices. Full article

(This article belongs to the Special Issue Advancements in Solar Cells and Materials for Photovoltaics)

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18 pages, 3206 KiB

Open AccessArticle

Plasmonic and Conductive Structures of TCO Films with Embedded Cu Nanoparticles

by Stefano Boscarino, Valentina Iacono, Andrea Lo Mastro, Fiorella Tringali, Antonio Terrasi, Maria Grazia Grimaldi and Francesco Ruffino

Int. J. Mol. Sci. 2022, 23(19), 11886; https://doi.org/10.3390/ijms231911886 - 06 Oct 2022

Cited by 2 | Viewed by 1542

Abstract

Cu nanoparticles were produced by using solid-state dewetting (dry) of a 1.3 nm Cu layer or laser ablation of a Cu solid target (wet) in acetone and methanol. The morphology and chemical composition of the nanoparticles were investigated as a function of the [...] Read more.

Cu nanoparticles were produced by using solid-state dewetting (dry) of a 1.3 nm Cu layer or laser ablation of a Cu solid target (wet) in acetone and methanol. The morphology and chemical composition of the nanoparticles were investigated as a function of the synthesis methods and their key parameters of the annealing temperature (200–500 °C) and the liquid environment during the ablation. Cu nanoparticles were then embedded in transparent conductive oxide (TCO) films as aluminum-doped zinc oxide (AZO) or zirconium-doped indium oxide (IZrO); the TCO_bott/Cu nanoparticle/TCO_top structures were synthesized with all combinations of AZO and IZrO as the top and bottom layers. The goal was to achieve a plasmonic and conductive structure for photovoltaic applications via a comparison of the involved methods and all fabricated structures. In particular, solid-state dewetting produced faceted or spherical (depending on the annealing temperature) nanoparticles with an average size below 150 nm while laser ablation produced spherical nanoparticles below 250 nm. Dry and wet plasmonic conductive structures as a function of the TCOs employed and the temperature of annealing could reach a sheet resistance of 86 Ω/sq. The energy band-gap E_gap, absorbance, transmittance, and reflectance of the plasmonic conductive structures were investigated in the UV–vis–NIR range. They showed a dependence on the sequence of the top and bottom TCO, with best transmittances of 89.4% for the dry plasmonic conductive structure and 84.7% for the wet plasmonic conductive structure. The latter showed a higher diffused transmittance of between 10–20% in the visible range. Full article

(This article belongs to the Special Issue Advancements in Solar Cells and Materials for Photovoltaics)

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