DFT-Based Calculations of the Structural Stability, Electronic and Elastic Characteristics of BBi 1-x Sb x Ternary Order
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https://doi.org/10.1007/s11664-020-08576-y 2020 The Minerals, Metals & Materials Society
ORIGINAL RESEARCH ARTICLE
DFT-Based Calculations of the Structural Stability, Electronic and Elastic Characteristics of BBi1-xSbx Ternary Ordered Alloys A. BOUMAZA,1 S. GHEMID,1 H. MERADJI,1,8 O. NEMIRI,1 R. BELGHIT,2 F. OUMELAZ,1 L. HAMIOUD,1,3 M.H. GOUS,4 R. KHENATA,5 S. BIN OMRAN,6 and XIAOTIAN WANG7,9 1.—Laboratoire LPR, De´partement de Physique, Faculte´ des Sciences, Universite´ Badji Mokhtar, Annaba, Algeria. 2.—Laboratoire LESIMS, De´partement de Physique, Faculte´ des Sciences, Universite´ Badji Mokhtar, Annaba, Algeria. 3.—Faculte´ des Sciences et des Sciences Applique´es, Universite´ Akli Mohand Oulhadj, Bouira 10000, Algeria. 4.—Laboratoire de Physique des Mate´riaux, Universite´ 08 Mai 1945, Guelma, Algeria. 5.—Laboratoire de Physique Quantique de la Matie`re et de la Mode´lisation Mathe´matique (LPQ3M), Universite´ de Mascara, Mascara 29000, Algeria. 6.—Department of Physics and Astronomy, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi Arabia. 7.—School of Physical Science and Technology, Southwest University, Chongqing 400715, China. 8.—e-mail: [email protected]. 9.—e-mail: [email protected]
The structural, phase stability, elastic and electronic properties of Sb-doped BBi have been systematically investigated in the zinc blende phase by means of the first-principle approach based on the density functional theory (DFT). The structural and elastic properties were computed by using the generalized gradient approximation proposed by Wu and Cohen (WC-GGA). Specifically, the calculated basic structural parameters, such as the lattice constant and bulk modulus, are in good agreement with the existing experimental measurements and theoretical calculations. The phase stability of BBi1-xSbx alloys in the zinc blende and rock salt phases has been investigated with the determination of the transition pressures (Pt) from the zinc blende (B3) to the rock salt (B1) phase. The electronic band structures were determined using the Tran–Blaha-modified Johnson functional. Furthermore, we investigated the mechanical properties and anisotropic behavior of the BBi1-xSbx alloys. Key words: FP-LAPW, phase stability, transition pressure, elastic properties
INTRODUCTION Among the types of semiconductors, III-V semiconductor alloys have received great research interest due to their good physical properties and their applications in optoelectronic devices. Specifically, boron compounds provide new opportunities in band gap engineering, such as infrared and solar cell applications,1,2 and they are suitable for electronic and optoelectronic device applications, such as photodetectors,3 semiconductor optical amplifiers4 and diode lasers.5 These compounds show
(Received May 11, 2020; accepted October 20, 2020)
interesting properties such as low iconicity,6,7 small band gaps,8 short bond lengths, high mechanical strength9 and high melting points.10 This unusual behavior can be attributed to the absence
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