Insights Into Interfacial Interaction and Its Influence on the Electronic and Optical Properties of Two‐Dimensional WS2/TX2CO2 (TX = Ti, Zr) van der Waals Heterostructures

Two‐dimensional (2D) transition metal dichalcogenides (TMDs), carbides (MXenes), and their heterostructures showcase several key properties that can address emerging energy needs, in particular for solar energy conversion and storage devices. Understanding the fundamental science of these heterostructures is paramount to designing them with desirable properties. Using a detailed theoretical study of 2D WS 2 /TX 2 CO 2 (TX = Ti, Zr) van der Waals heterostructure, as a typical case, based on density functional theory, we firstly reveal that the interfacial interaction is mainly dependent on their stacking configuration and/or TX atom. Compared to that of individual, the band gap of heterostructure is obviously reduced. The strong absorption in the ultraviolet and visible‐light region, the type‐II staggered band alignment at the interface make the 2D WS 2 /TX 2 CO 2 heterostructures promising candidates for photocatalysis, photodetector, and solar energy harvesting and conversion. Moreover, these heterostructures can also be effective solar cell materials with theoretical power conversion efficiency up to 11.30%, suggesting that they are potential candidates for solar energy conversion. This work provides the insight into the interfacial interaction and its effects, and can facilitate the applications of TMDs and MXenes.