Inducing opto-electronic and spintronic trends in bilayer h-BN through TMO3 clusters incorporation: Ab-initio study

作     者：Irfan Ahmed Muhammad Rafique Mukhtiar Ahmed Mahar Abdul Sattar Larik Mohsin Ali Tunio Yong Shuai Irfan Ahmed;Muhammad Rafique;Mukhtiar Ahmed Mahar;Abdul Sattar Larik;Mohsin Ali Tunio;帅永

作者机构：Mehran University of Engineering and TechnologySZABCampusKhairpur Mirs’Pakistan School of Energy Science and EngineeringHarbin Institute of TechnologyHarbin 150001China Mehran University of Engineering and TechnologyJamshoroSindhPakistan 

出 版 物：《Chinese Physics B》 (中国物理B（英文版）)

年 卷 期：2019年第28卷第11期

页      面：284-294页

核心收录：

学科分类：081702[工学-化学工艺] 08[工学] 0817[工学-化学工程与技术] 

基　　金：Project supported by the National Natural Science Foundation of China(Grant No.51876049) the Fund from the Higher Education Commission,Pakistan under SRGP(Grant No.21-1778/SRGP/R&D/HEC/2017) 

主　　题：bilayer h-BN band structure density of states magnetic moments optics 

摘      要：The band structure, magnetism, charge distribution, and optics parameters of TMO3–h-BN hybrid systems are investigated by adopting first-principles study(FPS) calculations. It is observed that the TMO3 clusters add finite magnetic moments to bilayer h-BN(BL/h-BN), thereby making it a magnetic two-dimensional(2D) material. Spin-polarized band structures for various TMO3–BL/h-BN hybrid models are calculated. After the incorporation of TMO3, BL/h-BN is converted into semimetal or conducting material in spin up/down bands, depending on the type of impurity cluster present in BL/h-BN lattice. Optics parameters are also investigated for the TMO3–BL/h-BN complex systems. The incorporation of TMO3 clusters modifies the absorption and extinction coefficient in visible range, while static reflectivity and refraction parameter increase. It can be surmised that the TMO3 substitution in BL/h-BN is a suitable technique to modify its physical parameters thus making it functional for nano/opto-electronic applications, and an experimental approach can be adapted to reinforce the outcomes of this study.