Electronic and optical properties of single-layer MoS2

作     者：Hai-Ming Dong San-Dong Guo Yi-Feng Duan Fei Huang Wen Xu Jin Zhang 

作者机构：School of Physical Science and Technology China University of Mining and Technology Xuzhou 221116 China Low Carbon Energy Institute China University of Mining and Technology Xuzhou 221116 China Key Laboratory of Materials Physics Institute of Solid State Physics Chinese Academy of Sciences Hefei 230031 China Department of Physics Yunnan University Kunming 650091 China 

出 版 物：《Frontiers of physics》 (物理学前沿（英文版）)

年 卷 期：2018年第13卷第4期

页      面：123-128页

核心收录：

学科分类：080903[工学-微电子学与固体电子学] 0809[工学-电子科学与技术（可授工学、理学学位）] 08[工学] 080203[工学-机械设计及理论] 0802[工学-机械工程] 0704[理学-天文学] 0702[理学-物理学] 

基　　金：This work was supported by the National Natural Science Foundation of China (Grant Nos. 11604380  11774416 and 11574319)  and the Provincial Natural Science Foun- dation of Jiangsu (Grant No. BK20151138) 

主　　题：MoS2 electronic and optical properties 

摘      要：The electronic structures of a MoS2 monolayer are investigated with the all-electron first principle calculations based on the density functional theory （DFT） and the spin-orbital couplings （SOCs）. Ore＂ results show that the monolayer MoS2 is a direct band gap semiconductor with a band gap of 1.8 eV. The SOCs and d-electrons in Mo play a very significant role in deciding its electronic and optical properties. Moreover, electronic elementary excitations are studied theoretically within the diagram- matic self-consistent field theory. Under random phase approximation, it shows that two branches of plasmon modes can be achieved via the conduction-band transitions due to the SOCs, which are different from the plasmons in a two-dimensional electron gas and graphene owing to the quasi-linear energy dispersion in single-layer MoS2. Moreover, the strong optical absorption up to 105 cm-1 and two optical absorption edges I and II can be observed. This study is relevant to the applications of monolayer MoS2 as an advanced photoelectronic device.