Electronic and optical properties of van der Waals vertical heterostructures based on two-dimensional transition metal dichalcogenides: First-principles calculations

Kai Ren, Minglei Sun, Yi Luo, Sake Wang, Yujing Xu, Jin Yu, Wencheng Tang

Research output: Contribution to journalArticlepeer-review

24 Scopus citations

Abstract

Four vertical heterostructures based on two-dimensional transition-metal dichalcogenides (TMDs) – MoS/GeC, MoSe/GeC, WS/GeC, and WSe/GeC, were studied by density functional theory calculations to investigate their structure, electronic characteristics, principle of photogenerated electron–hole separation, and optical-absorption capability. The optimized heterostructures were formed by van der Waals (vdW) forces and without covalent bonding. Their most stable geometric configurations and band structures display type-II band alignment, which allows them to spontaneously separate photogenerated electrons and holes. The charge difference and built-in electric field across the interface of these vdW heterostructures also contribute to preventing the photogenerated electron–hole recombination. Finally, the high optical absorption of the four TMD-based vdW heterostructures in the visible and near-infrared regions indicates their suitability for photocatalytic, photovoltaic, and optical devices.
Original languageEnglish (US)
Pages (from-to)1487-1492
Number of pages6
JournalPhysics Letters A
Volume383
Issue number13
DOIs
StatePublished - Feb 1 2019

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