Enhancing the Thermoelectric Properties of Layered Transition-Metal Dichalcogenides 2H-MQ2 (M = Mo, W; Q = S, Se, Te) by Layer Mixing: Density Functional Investigation

摘要: We explored how to improve the thermoelectric properties of layered transition-metal dichalcogenides 2H-MQ2 (M = Mo, W; Q S, Se, Te) by comparing hypothetical mixed-layer systems 2H-MQ2/2H-MQ′2, in which two different layers and 2H-MQ′2 (Q, Q′ alternate, with those their pure components on basis density functional calculations. Our study predicts that compounds MS2/MTe2 W) strongly enhance as a consequence reducing band gap interlayer van der Waals interactions. The layer-mixing is predicted be promising way improving 2H-MQ2.