Electronic Structure and Optical Properties of a Mn-Doped InSe/WSe2 van der Walls Heterostructure: First Principles Calculations

• Published in: Journal of the Korean Physical Society Vol. 77; no. 7; pp. 587 - 591
• Main Authors: Liang, Rundong, Zhao, Xiuwen, Hu, Guichao, Yue, Weiwei, Yuan, Xiaobo, Ren, Junfeng
• Format: Journal Article
• Language: English
• Published: Seoul The Korean Physical Society 01.10.2020; Springer Nature B.V; 한국물리학회
• Subjects: Electric fields; Electronic structure; Electrons; First principles; Heterostructures; Holes (electron deficiencies); Manganese; Mathematical analysis; Mathematical and Computational Physics; Optical properties; Optoelectronics; Particle and Nuclear Physics; Physics; Physics and Astronomy; Theoretical; 물리학; van der Walls heterostructures; Electronic structure; Mn-doped InSe/WSe; Optical properties
• ISSN: 0374-4884; 1976-8524
• DOI: 10.3938/jkps.77.587

InSe-based van der Walls heterostructures (vdWHs) have attracted research interests recently because of their particular properties. In this work, the electronic structure and the optical properties of Mn-doped InSe/WSe 2 vdWHs are investigated by using first-principles calculations. Mn doping in InSe/WSe 2 vdWHs induces an increase in the system’s band gap. The optical properties of the vdWHs are also studied, and the absorption intensity of Mn-doped InSe/WSe 2 is found to be enhanced in the near-infrared and ultraviolet regions. In addition, built-in electric fields are generated in InSe/WSe 2 and Mn-doped InSe/WSe 2 , which can inhibit recombination of photogenerated electron-hole pairs. This work predicates the feasibility of enhancing the optical properties in InSe/WSe 2 vdWHs by introducing dopants, which extends the applications of InSe materials in the field of optoelectronics.