The electronic structure and optical properties of Mn and B, C, N co-doped MoS2 monolayers

作者：Xu Wei bin; Huang Bao jun; Li Ping; Li Feng; Zhang Chang wen; Wang Pei ji^*

来源：Nanoscale Research Letters, 2014, 9(1): 554.

DOI：10.1186/1556-276X-9-554

• MoS2 monolayer
• Mn-B co-doped
• Mn-C co-doped
• Mn-N co-doped
• Electronic structure
• Optical properties

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 mu B 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.

• 出版日期2014-10-6
• 单位济南大学