Theoretical study of M6X2 and M6XX' structure (M = Au, Ag; X,X' = S, Se): Electronic and optical properties, ability of photocatalytic water splitting, and tunable properties under biaxial strain
Jiaqi Li(李嘉琪)1,2, Xinlu Cheng(程新路)3, and Hong Zhang(张红)1,†
1 College of Physics, Sichuan University, Chengdu 610065, China; 2 Key Laboratory of High Energy Density Physics and Technology(Ministry of Education), Sichuan University, Chengdu 610065, China; 3 Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China
Abstract MoS, a transition metal dichalcogenide (TMDC), has attracted significant amount of attention due to its direct bandgap, tunability and optical properties. Recently, a novel structure consisting of MoS and noble metal nanoclusters has been reported. Inspired by this, first principle calculations are implemented to predict the structures of and (, Ag; , , Se). The calculated bandgap, band edge position, and optical absorption of these structures prove that the silver compounds (Ag and Ag) have great potential for catalytic water splitting. In addition, biaxial strain (tensile strain and compressive strain) is applied to adjust the properties of these materials. The bandgap presents a quasi-linear trend with the increase of the applied strain. Moreover, the transition between the direct and indirect bandgap is found. The outstanding electronic and optical properties of these materials provide strong evidence for their application in microelectronic devices, photoelectric devices, and photocatalytic materials.
(Optical properties of low-dimensional, mesoscopic, and nanoscale materials and structures)
Fund: Projected supported by the National Natural Science Foundation of China (Grant No. 11974253), the National Key R&D Program of China (Grant No. 2017YFA0303600), and Science Specialty Program of Sichuan University (Grant No. 2020SCUNL210).
Corresponding Authors:
Hong Zhang
E-mail: hongzhang@scu.edu.cn
Cite this article:
Jiaqi Li(李嘉琪), Xinlu Cheng(程新路), and Hong Zhang(张红) Theoretical study of M6X2 and M6XX' structure (M = Au, Ag; X,X' = S, Se): Electronic and optical properties, ability of photocatalytic water splitting, and tunable properties under biaxial strain 2022 Chin. Phys. B 31 097101
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