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

doi:10.1088/1674-1056/ab4bb8

中国物理B ›› 2019, Vol. 28 ›› Issue (11): 116301-116301.doi: 10.1088/1674-1056/ab4bb8

• CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES • 上一篇下一篇

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

Irfan Ahmed, Muhammad Rafique, Mukhtiar Ahmed Mahar, Abdul Sattar Larik, Mohsin Ali Tunio, Yong Shuai(帅永)

1 Mehran University of Engineering and Technology, SZAB, Campus, Khairpur Mirs', Pakistan;
2 School of Energy Science and Engineering, Harbin Institute of Technology, Harbin 150001, China;
3 Mehran University of Engineering and Technology, Jamshoro, Sindh, Pakistan

收稿日期:2019-07-30 修回日期:2019-09-15 出版日期:2019-11-05 发布日期:2019-11-05
通讯作者: Muhammad Rafique, Yong Shuai E-mail:rafique@hit.edu.cn;shuaiyong@hit.edu.cn
基金资助:
Project supported by the National Natural Science Foundation of China (Grant No. 51876049) and the Fund from the Higher Education Commission, Pakistan under SRGP (Grant No. 21-1778/SRGP/R&D/HEC/2017).

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

Irfan Ahmed¹, Muhammad Rafique^1,2, Mukhtiar Ahmed Mahar³, Abdul Sattar Larik³, Mohsin Ali Tunio¹, Yong Shuai(帅永)²

1 Mehran University of Engineering and Technology, SZAB, Campus, Khairpur Mirs', Pakistan;
2 School of Energy Science and Engineering, Harbin Institute of Technology, Harbin 150001, China;
3 Mehran University of Engineering and Technology, Jamshoro, Sindh, Pakistan

Received:2019-07-30 Revised:2019-09-15 Online:2019-11-05 Published:2019-11-05
Contact: Muhammad Rafique, Yong Shuai E-mail:rafique@hit.edu.cn;shuaiyong@hit.edu.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant No. 51876049) and the Fund from the Higher Education Commission, Pakistan under SRGP (Grant No. 21-1778/SRGP/R&D/HEC/2017).

摘要/Abstract

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.

关键词: bilayer h-BN, band structure, density of states, magnetic moments, optics

Abstract: 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.

Key words: bilayer h-BN, band structure, density of states, magnetic moments, optics

中图分类号: (First-principles theory)

63.20.dk

71.15.Mb (Density functional theory, local density approximation, gradient and other corrections) 73.22.Pr (Electronic structure of graphene)

Irfan Ahmed, Muhammad Rafique, Mukhtiar Ahmed Mahar, Abdul Sattar Larik, Mohsin Ali Tunio, 帅永. Inducing opto-electronic and spintronic trends in bilayer h-BN through TMO₃ clusters incorporation: Ab-initio study[J]. 中国物理B, 2019, 28(11): 116301-116301.

Irfan Ahmed, Muhammad Rafique, Mukhtiar Ahmed Mahar, Abdul Sattar Larik, Mohsin Ali Tunio, Yong Shuai(帅永). Inducing opto-electronic and spintronic trends in bilayer h-BN through TMO₃ clusters incorporation: Ab-initio study[J]. Chin. Phys. B, 2019, 28(11): 116301-116301.

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

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

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