Optical absorption of defect chalcopyrite and defect stannite ZnGa2Se4 under high pressure

Gomis, O.; R., Vilaplana,; Pérez-González, E.; Ruiz‐Fuertes, J.; Rodríguez-Hernández, Placida; Múñoz, A.; Errandonea, Daniel; Segura, A.; Santamarı́a-Pérez, D.; Alonso-Gutiérrez, P.; Sanjuán, M. L.; Tiginyanu, I. M.; Ursaki, V. V.; Manjón, F. J.

doi:10.1016/j.jallcom.2023.168733

Cited by 2 publications

(3 citation statements)

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“…[ 44 ] A decrease in the fundamental bandgap energy caused by pressure results in a blueshift of the absorption onset, while an increase in the bandgap width leads to a redshift. [ 45 ] This change in the spectral position of absorption peaks under pressure can be significant at higher applied pressures up to 40 GPa due to the pronounced influence of pressure on the electronic structure. The larger shift in peak absorption energies for DMASrI 3 suggests a greater pressure coefficient for its bandgap compared to MASrI 3 and FASrI 3 .…”

Section: Resultsmentioning

confidence: 99%

Promising Perovskite Solar Cell Candidates: Enhanced Optoelectronic Properties of XSrI₃ Perovskite Materials under Hydrostatic Pressure

Farhadi,

Zheng,

Liu

et al. 2023

Small Structures

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Density‐functional theory (DFT) has proven to be invaluable for investigating the physical properties of perovskite materials under varying pressure conditions to uncover potential applications in the field of optoelectronics. Herein, lead‐free XSrI3 (X = FA+, MA+, and DMA+ [formamidinium (FA+), methylammonium (MA+), and dimethylammonium (DMA)]) perovskites are designed and utilized using DFT calculations for promising solar cell applications. The application of pressure to these perovskites leads to a reduction in their lattice parameters, thereby enhancing atom interactions within the material. This compression of the crystal lattice also exerts a significant influence on the electronic band structure and the number of available electronic states, providing valuable insights into their semiconducting properties. Moreover, applying pressure results in a narrower bandgap in the perovskite halides, thus broadening the range of light absorption and potentially increasing light‐absorption efficiency. In this work, the feasibility of employing XSrI3 perovskites for enhanced optical performance is highlighted and valuable directions for further exploration in this field are offered. The insights gained from this theoretical study may hold the potential to advance the development of perovskite‐based materials for various optoelectronic applications.

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Section: Resultsmentioning

confidence: 99%

Promising Perovskite Solar Cell Candidates: Enhanced Optoelectronic Properties of XSrI₃ Perovskite Materials under Hydrostatic Pressure

Farhadi,

Zheng,

Liu

et al. 2023

Small Structures

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“…[5] Other materials like ZnGa 2 Se 4 have been attracted large attention because of contradicting reports. [6] Optoelectronic properties of the II-III 2 -VI 4 compounds have been studied in detail. However, there is a lack of information on the thermodynamic and thermal properties (heat capacity, thermal expansion, thermal conductivity), which are closely related to the elastic properties of these compounds.…”

Section: Introductionmentioning

confidence: 99%

“…[ 5 ] Other materials like ZnGa 2 Se 4 have been attracted large attention because of contradicting reports. [ 6 ]…”

Section: Introductionmentioning

confidence: 99%

Bulk Modulus, Elastic Constants, and Force Constants of Interatomic Bonds of II–III₂–VI₄ Compounds

Mamedova

Jahangirli

Kerimova

et al. 2023

Physica Status Solidi (b)

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Ab initio density functional perturbation theory is used to calculate the elastic constants of CdGa 2 S 4 , CdGa 2 Se 4 , CdGa 2 Te 4 , and ZnGa 2 Se 4 thiogallates. The values of the bulk modulus, shear modulus, Young's modulus, and Poisson's ratio are determined. The force constants of interatomic bonds in CdGa 2 Te 4 and ZnGa 2 Se 4 compounds are calculated. Regularities in the dependence of the frequencies of Raman-active phonons on the atomic masses are established.

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Optical absorption of defect chalcopyrite and defect stannite ZnGa2Se4 under high pressure

Cited by 2 publications

References 47 publications

Promising Perovskite Solar Cell Candidates: Enhanced Optoelectronic Properties of XSrI₃ Perovskite Materials under Hydrostatic Pressure

Promising Perovskite Solar Cell Candidates: Enhanced Optoelectronic Properties of XSrI₃ Perovskite Materials under Hydrostatic Pressure

Bulk Modulus, Elastic Constants, and Force Constants of Interatomic Bonds of II–III₂–VI₄ Compounds

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Optical absorption of defect chalcopyrite and defect stannite ZnGa2Se4 under high pressure

Cited by 2 publications

References 47 publications

Promising Perovskite Solar Cell Candidates: Enhanced Optoelectronic Properties of XSrI3 Perovskite Materials under Hydrostatic Pressure

Promising Perovskite Solar Cell Candidates: Enhanced Optoelectronic Properties of XSrI3 Perovskite Materials under Hydrostatic Pressure

Bulk Modulus, Elastic Constants, and Force Constants of Interatomic Bonds of II–III2–VI4 Compounds

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Promising Perovskite Solar Cell Candidates: Enhanced Optoelectronic Properties of XSrI₃ Perovskite Materials under Hydrostatic Pressure

Promising Perovskite Solar Cell Candidates: Enhanced Optoelectronic Properties of XSrI₃ Perovskite Materials under Hydrostatic Pressure

Bulk Modulus, Elastic Constants, and Force Constants of Interatomic Bonds of II–III₂–VI₄ Compounds