title: The electronic structure and optical properties of Mn and B, C, N co-doped MoS2 monolayers.
abstract: The electronic structure and optical properties of Mn and B, C, N co-doped molybdenum disulfide (MoS2) monolayers have been investigated through first-principles calculations. It is shown that the MoS2 monolayer reflects magnetism with a magnetic moment of 0.87 μB when co-doped with Mn-C. However, the systems co-doped with Mn-B and Mn-N atoms exhibit semiconducting behavior and their energy bandgaps are 1.03 and 0.81 eV, respectively. The bandgaps of the co-doped systems are smaller than those of the corresponding pristine forms, due to effective charge compensation between Mn and B (N) atoms. The optical properties of Mn-B (C, N) co-doped systems all reflect the redshift phenomenon. The absorption edge of the pure molybdenum disulfide monolayer is 0.8 eV, while the absorption edges of the Mn-B, Mn-C, and Mn-N co-doped systems become 0.45, 0.5, and 0 eV, respectively. As a potential material, MoS2 is widely used in many fields such as the production of optoelectronic devices, military devices, and civil devices.
authors.affiliation: School of Physics and Technology, University of Jinan, Nan Xin Zhuang west road No. 336, Jinan, Shandong 250022, People's Republic of China.
authors.forename: Wei-Bin
authors.initials: WB
authors.lastname: Xu
authors.affiliation: School of Physics and Technology, University of Jinan, Nan Xin Zhuang west road No. 336, Jinan, Shandong 250022, People's Republic of China.
authors.forename: Bao-Jun
authors.initials: BJ
authors.lastname: Huang
authors.affiliation: School of Physics and Technology, University of Jinan, Nan Xin Zhuang west road No. 336, Jinan, Shandong 250022, People's Republic of China.
authors.forename: Ping
authors.initials: P
authors.lastname: Li
authors.affiliation: School of Physics and Technology, University of Jinan, Nan Xin Zhuang west road No. 336, Jinan, Shandong 250022, People's Republic of China.
authors.forename: Feng
authors.initials: F
authors.lastname: Li
authors.affiliation: School of Physics and Technology, University of Jinan, Nan Xin Zhuang west road No. 336, Jinan, Shandong 250022, People's Republic of China.
authors.forename: Chang-Wen
authors.initials: CW
authors.lastname: Zhang
authors.affiliation: School of Physics and Technology, University of Jinan, Nan Xin Zhuang west road No. 336, Jinan, Shandong 250022, People's Republic of China.
authors.forename: Pei-Ji
authors.initials: PJ
authors.lastname: Wang
keywords: Electronic structure; Mn-B co-doped; Mn-C co-doped; Mn-N co-doped; MoS2 monolayer; Optical properties