中国物理B ›› 2011, Vol. 20 ›› Issue (12): 126102-126102.doi: 10.1088/1674-1056/20/12/126102

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

Theoretical studies on the structural, electronic, and optical properties of Ag2HgSnSe4

李丹, 张幸红   

  1. Shenzhen Graduate School, Harbin Institute of Technology, Shenzhen 518055, China
  • 收稿日期:2011-06-03 修回日期:2011-07-04 出版日期:2011-12-15 发布日期:2011-12-15
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant No. 10902029).

Theoretical studies on the structural, electronic, and optical properties of Ag2HgSnSe4

Li Dan (李丹), Zhang Xing-Hong (张幸红)   

  1. Shenzhen Graduate School, Harbin Institute of Technology, Shenzhen 518055, China
  • Received:2011-06-03 Revised:2011-07-04 Online:2011-12-15 Published:2011-12-15
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant No. 10902029).

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摘要： We investigate the electronic structure of Ag2HgSnSe4 in a wurtzite-stannite structure with the first principles method. This crystal is a direct band-gap compound. In addition the dielectric function, absorption coefficient, reflectivity, and energy-loss function are studied using the density functional theory in the generalized gradient approximation. We discuss the optical transitions between the valence bands and the conduction bands in the spectrum of the imaginary part of the dielectric function at length. We also find a very high absorption coefficient and a wide absorption band for this material. The prominent structures in the spectra of reflectivity and the energy-loss function are discussed in detail.

Abstract: We investigate the electronic structure of Ag2HgSnSe4 in a wurtzite-stannite structure with the first principles method. This crystal is a direct band-gap compound. In addition the dielectric function, absorption coefficient, reflectivity, and energy-loss function are studied using the density functional theory in the generalized gradient approximation. We discuss the optical transitions between the valence bands and the conduction bands in the spectrum of the imaginary part of the dielectric function at length. We also find a very high absorption coefficient and a wide absorption band for this material. The prominent structures in the spectra of reflectivity and the energy-loss function are discussed in detail.

Key words: wurtzite-stannite, density functional theory, generalized gradient approximation

中图分类号:  (Semiconductors)

  • 61.82.Fk
71.20.Nr (Semiconductor compounds) 78.20.Ci (Optical constants (including refractive index, complex dielectric constant, absorption, reflection and transmission coefficients, emissivity))