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. Issue 3 (5th October 2018)

• Record Type: Journal Article
• Authors: Ma, Li‐Li; Wu, Hong‐Yu; Huang, Wei‐Qing; Hu, Wang‐Yu; Peng, Ping; Huang, Gui‐Fang
• Is Part Of: Physica status solidi. Volume 256:Issue 3(2019)
• Page Start: n/a
• Page End: n/a
• Publication Date: 2018-10-05
• Subjects: density functional theory -- interfaces -- low‐dimensional systems -- heterostructures -- van der Waals forces -- electronic structure -- optical properties; Solid state physics -- Periodicals; Solids -- Periodicals; Atomic structure -- Periodicals; 530.41
• DOI: 10.1002/pssb.201800377
• Languages: English
• ISSNs: 0370-1972

Abstract

Abstract : 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 WS2 /TX2 CO2 (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 WS2 /TX2 CO2 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. Abstract : The interfacial interaction between 2D transition metal dichalcogenides and MXenes is mainly dependent on their stacking configuration and/or the TX atom. The strong absorption in the visible‐light region, the type‐II staggered band alignment at the interface make the 2D WS2 /TX2 CO2 heterostructures promising candidates for photocatalysis. These heterostructures with theoretical power conversion efficiency up to 11.30% are potential candidates for solar energy conversion.