›› 2014, Vol. 23 ›› Issue (10): 106108-106108.doi: 10.1088/1674-1056/23/10/106108

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

First-principles calculations of structural, electronic, and thermodynamic properties of ZnO1-xSx alloys

Muhammad Zafar, Shabbir Ahmed, M. Shakil, M. A. Choudhary   

  1. Simulation Laboratory, Department of Physics, The Islamia University of Bahawalpur, 63100, Pakistan
  • 收稿日期:2013-12-26 修回日期:2014-05-04 出版日期:2014-10-15 发布日期:2014-10-15

First-principles calculations of structural, electronic, and thermodynamic properties of ZnO1-xSx alloys

Muhammad Zafar, Shabbir Ahmed, M. Shakil, M. A. Choudhary   

  1. Simulation Laboratory, Department of Physics, The Islamia University of Bahawalpur, 63100, Pakistan
  • Received:2013-12-26 Revised:2014-05-04 Online:2014-10-15 Published:2014-10-15
  • Contact: Muhammad Zafar E-mail:zafartariq2003@yahoo.com
  • About author:61.72.uj; 73.20.At

摘要: In this study the pseudo-potential method is used to investigate the structural, electronic, and thermodynamic properties of ZnO1-xSx semiconductor materials. The results show that the electronic properties are found to be improved when calculated by using LDA+U functional as compared with local density approximation (LDA). At various concentrations the ground-state properties are determined for bulk materials ZnO, ZnS, and their tertiary alloys in cubic zinc-blende phase. From the results, a minor difference is observed between the lattice parameters from Vegard's law and other calculated results, which may be due to the large mismatch between lattice parameters of binary compounds ZnO and ZnS. A small deviation in the bulk modulus from linear concentration dependence is also observed for each of these alloys. The thermodynamic properties, including the phonon contribution to Helmholtz free energy ΔF, phonon contribution to internal energy ΔE, and specific heat at constant-volume CV, are calculated within quasi-harmonic approximation based on the calculated phonon dispersion relations.

关键词: first principles calculations, density functional theory (DFT), semiconductor materials, structural, electronic, and thermal properties

Abstract: In this study the pseudo-potential method is used to investigate the structural, electronic, and thermodynamic properties of ZnO1-xSx semiconductor materials. The results show that the electronic properties are found to be improved when calculated by using LDA+U functional as compared with local density approximation (LDA). At various concentrations the ground-state properties are determined for bulk materials ZnO, ZnS, and their tertiary alloys in cubic zinc-blende phase. From the results, a minor difference is observed between the lattice parameters from Vegard's law and other calculated results, which may be due to the large mismatch between lattice parameters of binary compounds ZnO and ZnS. A small deviation in the bulk modulus from linear concentration dependence is also observed for each of these alloys. The thermodynamic properties, including the phonon contribution to Helmholtz free energy ΔF, phonon contribution to internal energy ΔE, and specific heat at constant-volume CV, are calculated within quasi-harmonic approximation based on the calculated phonon dispersion relations.

Key words: first principles calculations, density functional theory (DFT), semiconductor materials, structural, electronic, and thermal properties

中图分类号:  (III-V and II-VI semiconductors)

  • 61.72.uj
73.20.At (Surface states, band structure, electron density of states)