Yang Yaxiao, Wang Zhiguo
Center for Public Security Technology, School of Electronic Science and Engineering, University of Electronic Science and Technology of China Chengdu China
School of Optoelectronic Science and Engineering, University of Electronic Science and Technology of China Chengdu China.
RSC Adv. 2019 Jun 25;9(34):19837-19843. doi: 10.1039/c9ra02935d. eCollection 2019 Jun 19.
van der Waals (vdW) heterojunctions are of interest in two-dimensional electronic and optoelectronic devices. In this work, first-principles calculations were used to study the atomic and electronic properties of the MoS/CN vdW heterojunction. The results show that there is no overlap of the band gaps for the MoS and CN monolayers in the heterojunction, indicating the MoS/CN vdW heterostructure has a type III alignment. The MoS/CN vdW heterostructure is a broken-gap heterojunction. The effects of biaxial strain and external electric field on the band structure of the vdW heterostructure were also investigated. The alignment type cannot be changed, but the band overlap can be tuned. The present work reveals that the MoS/CN heterostructures are quite favorable for applications in tunneling devices based on the broken-gap heterostructures.
范德华（vdW）异质结在二维电子和光电器件中备受关注。在这项工作中，采用第一性原理计算来研究MoS/CN范德华异质结的原子和电子性质。结果表明，异质结中MoS和CN单层的带隙没有重叠，这表明MoS/CN范德华异质结构具有III型排列。MoS/CN范德华异质结构是一种带隙断裂的异质结。还研究了双轴应变和外部电场对范德华异质结构能带结构的影响。排列类型无法改变，但能带重叠可以调节。目前的工作表明，MoS/CN异质结构非常有利于基于带隙断裂异质结构的隧道器件应用。
