Computational investigations on band structure and optical properties of the BeSe_xTe_1-xalloys through the FP-LAPW approach

详细信息    查看全文

• 作者：K. Hadji^a ; A. Abdiche^b ; ^{abdiche_a@yahoo.fr} ; F. Soyalp^c ; S.Bin Omran^e ; R. Khenata^b ; ^{khenata_rabah@yahoo.fr}
• 关键词：(II&ndash ; VI) semiconductors ; Wide gap ; BeSexTe1-x ; Optical properties
• 刊名：Optik - International Journal for Light and Electron Optics
• 出版年：2017
• 出版时间：February 2017
• 年：2017
• 卷：130
• 期：Complete
• 页码：1080-1091
• 全文大小：2088 K
• 卷排序：130

文摘

In this paper, we have theoretically explored the structural, electronic and optical properties of the zinc blende structure of ternary alloys using the full-potential linearized augmented plane wave (FP-LAPW) method within the density-functional theory (DFT) as implemented in the Wien2 K code. The electronic properties were computed using the following two approximations: the generalized gradient approximation (GGA) and the Tran-Blaha-modified Becke-Johnson potential (TB-mBJ). The obtained results clearly show that ternary alloys exhibit large and direct band gaps while binary compounds are indirect band gap semiconductors.