First principles investigation of Be3X2 (X = N, P, As) and their alloys for solar cell applications

Ullah, Mazhar; Ali, Roshan; Murtaza, G.; Chen, Yue

doi:10.1016/j.jallcom.2019.05.017

Cited by 6 publications

(3 citation statements)

References 29 publications

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“…For the purpose of identifying the sequence of phase transformation for Be 3 P 2 , the structures synthesized in experiments must be taken into consideration. Moreover, the calculated lattice parameters of Be 3 P 2 -Ia-3 are a = b = c = 10.193 Å at 0 GPa, which is in good agreement with the theoretical (10.19 Å [16,17]) and experimental (10.15 Å [18,19]) values. However, we predicted the structure Be 3 P 2 -P-42 1 m to have lower energy.…”

Section: Crystal Structuresupporting

confidence: 84%

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First-Principles Study of High-Pressure Phase Stability and Electron Properties of Be-P Compounds

et al. 2022

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New, stable stoichiometries in Be-P systems are investigated up to 100 GPa by the CALYPSO structure prediction method. Along with the BeP2-I41/amd structure, we identify two novel compounds of Be3P2-P-421m and Be3P2-C2/m. It should be noted that the Be-P compounds are predicted to be energetically unfavorable above 40 GPa. As can be seen, interesting structures may be experimentally synthesizable at modest pressure. Our results indicate that at 33.2 GPa, the most stable ambient-pressure tetragonal Be3P2-P-421m transitions to the monoclinic Be3P2-C2/m structure. Moreover, the predicted Be3P2-P-421m and Be3P2-C2/m phases are energetically favored compared with the Be3P2-Ia-3 structure synthesized experimentally. Electronic structure calculations reveal that BeP2-I41/amd, Be3P2-P-421m, and Be3P2-C2/m are all semiconductors with a narrow band gap. The present findings offer insight and guidance for exploration toward further fundamental understanding and potential applications in the semiconductor field.

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Section: Crystal Structuresupporting

confidence: 84%

“…However, compared with their calcium and magnesium counterparts, beryllium phosphides have received little theoretical or experimental attention [16][17][18][19][20][21]. It is significant to recognize the crystal structures of any material in order to understand their physical and chemical properties, as well as their practical uses.…”

Section: Introductionmentioning

confidence: 99%

First-Principles Study of High-Pressure Phase Stability and Electron Properties of Be-P Compounds

et al. 2022

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“…Toxic and environmentally hazardous materials have been investigated in thin-film solar cell research. Such materials are cadmium, arsenic, beryllium, lead, mercury, and others [14]- [19]. Reducing these materials' impact on the environment is one of the main targets of research and development.…”

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confidence: 99%

Numerical Simulation for Optimization of ZnTe-Based Thin-Film Heterojunction Solar Cells with Different Metal Chalcogenide Buffer Layers Replacements: SCAPS-1D Simulation Program

Zyoud

AbdelKader

et al. 2021

IREMOS

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In this study, Zinc Telluride (ZnTe)-based solar cells, which are metallic dichalcogenide materials, are used as a solar cell absorbent with the formation appropriate for solar cell use. The data has been analyzed by SCAPS-1D structures software. The replacement of Cadmium Sulfide CdS (buffer) layer by other green and save suitable materials has been investigated. The substituted buffer layers have been ZnSe, ZnS, CdSe, and In 2 S 3 . The higher device performance efficiency parameters have been found out when using CdS and ZnSe as buffer layers. SCAPS-1D shows that the optimal p-n junction device eff]iciency parameters have been achieved when the ZnTe (absorber) layer thickness is between 1200-1500 nm, while the ZnSe (buffer) layer thickness is between 20-60 nm, and the thickness of ZnO:Al (window) layer is 25 nm. The results of the simulation provide important hints that may enhance the performance of the cell with empirical studies useful in practical implementation.

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Effect of bending deformation on the electronic and optical properties of O atoms adsorbed by Be3N2

Chen,

Liu,

Wei

et al. 2024

J Mol Model

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First principles investigation of Be3X2 (X = N, P, As) and their alloys for solar cell applications

Cited by 6 publications

References 29 publications

First-Principles Study of High-Pressure Phase Stability and Electron Properties of Be-P Compounds

First-Principles Study of High-Pressure Phase Stability and Electron Properties of Be-P Compounds

Numerical Simulation for Optimization of ZnTe-Based Thin-Film Heterojunction Solar Cells with Different Metal Chalcogenide Buffer Layers Replacements: SCAPS-1D Simulation Program

Effect of bending deformation on the electronic and optical properties of O atoms adsorbed by Be3N2

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First principles investigation of Be3X2 (X = N, P, As) and their alloys for solar cell applications

Cited by 6 publications

References 29 publications

First-Principles Study of High-Pressure Phase Stability and Electron Properties of Be-P Compounds

First-Principles Study of High-Pressure Phase Stability and Electron Properties of Be-P Compounds

Numerical Simulation for Optimization of ZnTe-Based Thin-Film Heterojunction Solar Cells with Different Metal Chalcogenide Buffer Layers Replacements: SCAPS-1D Simulation Program

Effect of bending deformation on the electronic and optical properties of O atoms adsorbed by Be3N2

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First principles investigation of Be3X2 (X = N, P, As) and their alloys for solar cell applications