C掺杂单层MoS_2光学特性的第一性原理研究  

First-principles Study on the Optical Properties of the C-doped MoS_2 Monolayer

作　　者：栾清[1] 杨传路[1] 王美山[1] 马晓光[1] 徐钦峰[1] 

机构地区：[1]鲁东大学物理与光电工程学院,山东烟台264039

出　　处：《鲁东大学学报（自然科学版）》2017年第2期133-138,192,共7页Journal of Ludong University:Natural Science Edition

基　　金：国家自然科学基金(11574125;11374132)

摘　　要：运用基于密度泛函理论的第一性原理方法,研究了非金属C元素的不同掺杂浓度和掺杂位置对单层MoS_2光学性质的影响.计算结果显示:C掺杂能在单层MoS_2禁带中引入受主能级,使它变为P型半导体.C掺杂后能提高近红外光区、可见光区的吸收系数,并且掺杂浓度的增加可以连续增加在此波段的光吸收.这表明C掺杂的单层MoS_2可以用于设计太阳光能量收集或光催化剂等方面的材料.By use of the first-principles based on density functional theory, the effects of different C-doped concentrations and positions on the electronic and optical properties of MoS2 monolayer were studied. The results showed that the doped C in MoS2 monolayer could introduce the acceptor levels into the single MoS2 forbidden band, and make the MoS2 monolayer into P-type semiconductor. The absorption coefficient in the near-infrared region and visible regions were enhanced, and the absorption of light in this band could be increased continu- ously with the increase of doping concentration. It showed that the C-doped MoS2 monolayer could be used to design the materials for the solar light energy collection or light catalysis.

关 键 词：密度泛函理论 掺杂 吸收系数 第一性原理 

分 类 号：O474[理学—半导体物理]