Electronic and optical properties of InN-MTe2(M=Mo, W) heterostructures from first-principles

摘要

Heterostructures based on two-dimensional (2D) materials with tunable electronic and optical properties provide new chances for electronic and optoelectronic devices. Here we perform a comprehensive study on the electronic and optical properties of small-lattice-mismatched InN-MTe2 (M = Mo, W) heterobilayers by first-principles based on density functional theory (DFT) with van der Waals corrections. The results demonstrate that the most stable stacking models of InN-MoTe(2 )and InN-WTe2 heterostructures are the same. Additionally, the band structures of InN-MTe2 heterostructures are systematically explored with the consideration of spin-orbit coupling (SOC) effect. Analysis of the dielectric function and absorption coefficient of InN-MoTe 2 /WTe 2 heterostructures show the enhanced response to UV and visible light compared to their individual InN, MoTe2, and WTe2 monolayers. In particular, electronic characteristics and structural stability can be modulated by changing the direction and intensity of an external electric field. The application of biaxial strain to InN-MoTe2/WTe2 not only able to tune the band gaps, but also change the light absorption performance. These findings provide new prospects for optoelectronic devices based on InN-MTe2 heterostructures.