First-Principles Study on Janus-Structured Sc2CX2/Sc2CY2 (X, Y = F, Cl, Br) Heterostructures for Solar Energy Conversion
Xin He,
Yanan Wu,
Jia Luo
et al.
Abstract:Two-dimensional van der Waals heterostructures have good application prospects in solar energy conversion due to their excellent optoelectronic performance. In this work, the electronic structures of Sc2CF2/Sc2CCl2, Sc2CF2/Sc2CBr2, and Sc2CCl2/Sc2CBr2 heterostructures, as well as their properties in photocatalysis and photovoltaics, have been comprehensively studied using the first-principles method. Firstly, both of the three thermodynamically and dynamically stable heterostructures are found to have type-II … Show more
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