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

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

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.

Keywords: methods of electronic structure calculations electron density of states and band structure of crystalline solids electronic structure of disordered solid

Received: 02 June 2015
Revised: 20 October 2015
Accepted manuscript online:

PACS:	71.15.-m	(Methods of electronic structure calculations)
	71.20.-b	(Electron density of states and band structure of crystalline solids)
	71.23.-k	(Electronic structure of disordered solids)

Corresponding Authors: G. Bilgeç Akyüz
E-mail: gonulbilgec@adu.edu.tr

Cite this article:

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 2016 Chin. Phys. B 25 027101

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