Theoretical investigations on structural and optoelectronic properties of Bismuth oxyhalides

被引：2

作者：

Iqbal, Muhammad Aamir ^{[1
,2
]}

Malik, Maria ^{[1
]}

Shahid, Wajeehah ^{[2
]}

机构：

[1] Univ Punjab, Ctr Excellence Solid State Phys, Lahore 54590, Pakistan

[2] Univ Lahore, Dept Phys, Lahore 54000, Pakistan

来源：

INTERNATIONAL JOURNAL OF MODERN PHYSICS B | 2021年 / 35卷 / 30期

关键词：

Density of states; electronic band structures; mBJ; absorption coefficient; optical conductance; BIOX X; ELECTRONIC-STRUCTURES; OPTICAL-PROPERTIES; PHOTOCATALYTIC PROPERTIES; I PHOTOCATALYSTS; BR; CL; MICROSPHERES; OXYCHLORIDE;

D O I：

10.1142/S0217979221503033

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

Density functional theory's (DFT) full potential linearized augmented plane wave method has been used to explore the structural and optoelectronic properties of bismuth-based tetragonal BiOCl, BiOBr and BiOI semiconductors. The generalized gradient approximation (GGA) has been used for structural optimization to approximate lattice constants and bulk moduli, which are found to be consistent with the current literature. Electronic band structures are computed using the modified Becke and Johnson generalized gradient approximation (mBJ) and within the Engel and Vosko generalized gradient approximation (EV-GGA), respectively. Based on the band structure analysis, these functional materials are indirect bandgap semiconductors with a wide range of potential applications. In addition, optical properties are also computed within mBJ and found to be appealing for optoelectronics and photocatalysis.

引用

页数：13

共 29 条

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