Strain-dependent modulation of conductivity in single-layer transition-metal dichalcogenides
Strain-dependent modulation of conductivity in single-layer transition-metal dichalcogenides
复制标题
DOI：
10.1103/physrevb.87.235434
复制
发表时间：
2013-06-26
影响因子：
3.7
通讯作者：
Heine, T.
中科院分区：
文献类型：
--
作者：
Ghorbani-Asl, M.;Borini, S.;Heine, T.
用非平衡格林函数方法结合Landauer-Buttiker弹道输运方法和基于密度泛函的紧束缚方法计算了机械变形的MoS_2和WS_2单分子膜的量子电导。拉伸应变导致过渡金属二盐化合物单层的电子结构发生显着变化，最终发生半导体-金属转变，伸长率高达11%，六方结构中的2D各向同性变形。这种转变增强了电子在其他半导体材料中的传输。
Quantum conductance calculations on the mechanically deformed monolayers of MoS2 and WS2 were performed using the nonequlibrium Green's functions method combined with the Landauer-Buttiker approach for ballistic transport together with the density-functional-based tight binding method. Tensile strain causes significant changes in the electronic structure of transition-metal dichalcogenide single layers and eventually the semiconductor-metal transition occurs for elongations as large as 11% for the 2D-isotropic deformations in the hexagonal structure. This transition enhances the electron transport in otherwise semiconducting materials.