中国物理B ›› 2022, Vol. 31 ›› Issue (9): 97101-097101.doi: 10.1088/1674-1056/ac6580

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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. 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
  • 收稿日期:2021-09-19 修回日期:2022-03-17 接受日期:2022-04-08 出版日期:2022-08-19 发布日期:2022-09-03
  • 通讯作者: Hong Zhang E-mail:hongzhang@scu.edu.cn
  • 基金资助:
    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).

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. 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
  • Received:2021-09-19 Revised:2022-03-17 Accepted:2022-04-08 Online:2022-08-19 Published:2022-09-03
  • Contact: Hong Zhang E-mail:hongzhang@scu.edu.cn
  • Supported by:
    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).

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摘要： MoS$_{2}$, 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$_{2}$ and noble metal nanoclusters has been reported. Inspired by this, first principle calculations are implemented to predict the structures of $M_{6}X_{2}$ and $M_{6}XX'$ ($M= {\rm Au}$, Ag; $X$, $X' ={\rm S}$, Se). The calculated bandgap, band edge position, and optical absorption of these structures prove that the silver compounds (Ag$_{6}X_{2 }$ and Ag$_{6}XX'$) 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.

关键词: M6XX'structure, water splitting, biaxial strain, electronic properties, optical absorption

Abstract: MoS$_{2}$, 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$_{2}$ and noble metal nanoclusters has been reported. Inspired by this, first principle calculations are implemented to predict the structures of $M_{6}X_{2}$ and $M_{6}XX'$ ($M= {\rm Au}$, Ag; $X$, $X' ={\rm S}$, Se). The calculated bandgap, band edge position, and optical absorption of these structures prove that the silver compounds (Ag$_{6}X_{2 }$ and Ag$_{6}XX'$) 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.

Key words: M6XX'structure, water splitting, biaxial strain, electronic properties, optical absorption

中图分类号:  (Electron density of states and band structure of crystalline solids)

  • 71.20.-b
81.40.Jj (Elasticity and anelasticity, stress-strain relations) 78.67.-n (Optical properties of low-dimensional, mesoscopic, and nanoscale materials and structures)