First-principles study of the new potential photovoltaic absorber: Cu2MgSnS4 compound

doi:10.1088/1674-1056/26/7/076201

摘要/Abstract

摘要： The structural, electronic, optical, and elastic properties of Cu₂MgSnS₄ in four crystalline phases (wurtzite–stannite (WS), stannite (ST), kesterite (KS), and primitive-mixed CuAu (PMCA)) are investigated using density functional theory (DFT) in the framework of the full potential linearized augmented plane wave plus local-orbitals (FP-LAPW+lo) method within the generalized gradient approximation based on the Perdew 2008 functional (GGA-PBEsol). For each phase, the structural parameters, bulk modulus, and its pressure derivative are calculated. The relative stability of these phases is also discussed. In addition, the elastic constants have been calculated in order to investigate the mechanical stability of all phases. Moreover, the anisotropy factor, shear modulus, Young's modulus, Lame's coefficient, and Poisson's ratio have been estimated from the calculated single crystalline elastic constants. For the band structure, the density of states and optical properties of the exchange and correlation effects are treated by the Tran–Blaha modified Becke–Johnson potential to give a better description of the band-gap energies and optical spectra. The obtained results are compared with available experimental data and to other theoretical calculations.

关键词: quaternary chalcogenide semiconductor, elastic constants, electronic properties, optical properties

Abstract: The structural, electronic, optical, and elastic properties of Cu₂MgSnS₄ in four crystalline phases (wurtzite–stannite (WS), stannite (ST), kesterite (KS), and primitive-mixed CuAu (PMCA)) are investigated using density functional theory (DFT) in the framework of the full potential linearized augmented plane wave plus local-orbitals (FP-LAPW+lo) method within the generalized gradient approximation based on the Perdew 2008 functional (GGA-PBEsol). For each phase, the structural parameters, bulk modulus, and its pressure derivative are calculated. The relative stability of these phases is also discussed. In addition, the elastic constants have been calculated in order to investigate the mechanical stability of all phases. Moreover, the anisotropy factor, shear modulus, Young's modulus, Lame's coefficient, and Poisson's ratio have been estimated from the calculated single crystalline elastic constants. For the band structure, the density of states and optical properties of the exchange and correlation effects are treated by the Tran–Blaha modified Becke–Johnson potential to give a better description of the band-gap energies and optical spectra. The obtained results are compared with available experimental data and to other theoretical calculations.

Key words: quaternary chalcogenide semiconductor, elastic constants, electronic properties, optical properties

中图分类号: (Elastic moduli)

62.20.de

71.20.-b (Electron density of states and band structure of crystalline solids) 78.20.-e (Optical properties of bulk materials and thin films) 71.15.Mb (Density functional theory, local density approximation, gradient and other corrections)

Belmorsli Bekki,Kadda Amara,Mohammed El Keurti. First-principles study of the new potential photovoltaic absorber: Cu₂MgSnS₄ compound[J]. 中国物理B, 2017, 26(7): 76201-076201.

Belmorsli Bekki, Kadda Amara, Mohammed El Keurti. First-principles study of the new potential photovoltaic absorber: Cu₂MgSnS₄ compound[J]. Chin. Phys. B, 2017, 26(7): 76201-076201.

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First-principles study of the new potential photovoltaic absorber: Cu₂MgSnS₄ compound

First-principles study of the new potential photovoltaic absorber: Cu₂MgSnS₄ compound

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