First-principles calculations of structural and electronic properties of TlxGa1-xAs alloys

doi:10.1088/1674-1056/25/2/027101

中国物理B ›› 2016, Vol. 25 ›› Issue (2): 27101-027101.doi: 10.1088/1674-1056/25/2/027101

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇下一篇

First-principles calculations of structural and electronic properties of Tl_xGa_1-xAs alloys

G. Bilgeç Akyüz, A. Y. Tunali, S. E. Gulebaglan, N. B. Yurdasan

1. Adnan Menderes University, Faculty of Arts and Sciences, Physics Department, 09100, Aydin, Turkey;
2. Dokuz Eylul University, Faculty of Sciences, Physics Department, 35160 Izmir, Turkey;
3. Yuzuncu Yil University, Department of Electric Program, Vacational School of Van, 65080 Van, Turkey

收稿日期:2015-06-02 修回日期:2015-10-20 出版日期:2016-02-05 发布日期:2016-02-05
通讯作者: G. Bilgeç Akyüz E-mail:gonulbilgec@adu.edu.tr

First-principles calculations of structural and electronic properties of Tl_xGa_1-xAs alloys

G. Bilgeç Akyüz¹, A. Y. Tunali², S. E. Gulebaglan³, N. B. Yurdasan²

1. Adnan Menderes University, Faculty of Arts and Sciences, Physics Department, 09100, Aydin, Turkey;
2. Dokuz Eylul University, Faculty of Sciences, Physics Department, 35160 Izmir, Turkey;
3. Yuzuncu Yil University, Department of Electric Program, Vacational School of Van, 65080 Van, Turkey

Received:2015-06-02 Revised:2015-10-20 Online:2016-02-05 Published:2016-02-05
Contact: G. Bilgeç Akyüz E-mail:gonulbilgec@adu.edu.tr

摘要/Abstract

摘要： The zincblende ternary alloys Tl_xGa_1-xAs (0<x<1) are studied by numerical analysis based on the plane wave pseudopotential method within the density functional theory and the local density approximation. To model the alloys, 16-atom supercells with the 2× 2× 2 dimensions are used and the dependency of the lattice parameter, bulk modulus, electronic structure, energy band gap, and optical bowing on the concentration x are analyzed. The results indicate that the ternary Tl_xGa_1-xAs alloys have an average band gap bowing parameter of 4.48 eV for semiconductor alloys and 2.412 eV for semimetals. It is found that the band gap bowing strongly depends on composition and alloying a small Tl content with GaAs produces important modifications in the band structures of the alloys.

关键词: methods of electronic structure calculations, electron density of states and band structure of crystalline solids, electronic structure of disordered solid

Abstract: The zincblende ternary alloys Tl_xGa_1-xAs (0<x<1) are studied by numerical analysis based on the plane wave pseudopotential method within the density functional theory and the local density approximation. To model the alloys, 16-atom supercells with the 2× 2× 2 dimensions are used and the dependency of the lattice parameter, bulk modulus, electronic structure, energy band gap, and optical bowing on the concentration x are analyzed. The results indicate that the ternary Tl_xGa_1-xAs alloys have an average band gap bowing parameter of 4.48 eV for semiconductor alloys and 2.412 eV for semimetals. It is found that the band gap bowing strongly depends on composition and alloying a small Tl content with GaAs produces important modifications in the band structures of the alloys.

Key words: methods of electronic structure calculations, electron density of states and band structure of crystalline solids, electronic structure of disordered solid

中图分类号: (Methods of electronic structure calculations)

71.15.-m

71.20.-b (Electron density of states and band structure of crystalline solids) 71.23.-k (Electronic structure of disordered solids)

G. Bilgeç Akyüz, A. Y. Tunali, S. E. Gulebaglan, N. B. Yurdasan. First-principles calculations of structural and electronic properties of Tl_xGa_1-xAs alloys[J]. 中国物理B, 2016, 25(2): 27101-027101.

G. Bilgeç Akyüz, A. Y. Tunali, S. E. Gulebaglan, N. B. Yurdasan. First-principles calculations of structural and electronic properties of Tl_xGa_1-xAs alloys[J]. Chin. Phys. B, 2016, 25(2): 27101-027101.

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First-principles calculations of structural and electronic properties of Tl_xGa_1-xAs alloys

First-principles calculations of structural and electronic properties of Tl_xGa_1-xAs alloys

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