中国物理B ›› 2017, Vol. 26 ›› Issue (7): 76201-076201.doi: 10.1088/1674-1056/26/7/076201

• CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES • 上一篇    下一篇

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

Belmorsli Bekki, Kadda Amara, Mohammed El Keurti   

  1. Laboratoire d' & #233;tude physico-chimique, Universit & #233;Dr. Moulay Tahar de Saida, 20000 Saida, Algeria
  • 收稿日期:2017-03-12 修回日期:2017-03-28 出版日期:2017-07-05 发布日期:2017-07-05
  • 通讯作者: Kadda Amara E-mail:kamaraphy@gmail.com

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

Belmorsli Bekki, Kadda Amara, Mohammed El Keurti   

  1. Laboratoire d' & #233;tude physico-chimique, Universit & #233;Dr. Moulay Tahar de Saida, 20000 Saida, Algeria
  • Received:2017-03-12 Revised:2017-03-28 Online:2017-07-05 Published:2017-07-05
  • Contact: Kadda Amara E-mail:kamaraphy@gmail.com

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)