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
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
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DOI：
10.1088/1674-1056/ac6580
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发表时间：
2022-09-01
影响因子：
1.7
通讯作者：
Zhang，Hong
中科院分区：
文献类型：
--
作者：
Li，Jiaqi;Cheng，Xinlu;Zhang，Hong
MoS2是一种过渡金属二卤化物(TMDC)，由于其直接带隙、可调谐和光学性质而引起了人们的广泛关注。最近，一种由MoS2和贵金属纳米团簇组成的新型结构被报道。受此启发，用第一性原理计算预测了M6X2和M6XX‘(M=Au，Ag；X，X’=S，Se)的结构。对这些结构的带隙、带边位置和光吸收的计算表明，银化合物(Ag6X2和Ag6XX‘)具有很大的催化裂水潜力。此外，还应用双向应变(拉伸应变和压缩应变)来调整这些材料的性能。随着外加应变的增加，带隙呈现准线性变化趋势。此外，还发现了直接带隙和间接带隙之间的过渡。这些材料优异的电学和光学性能为它们在微电子器件、光电器件和光催化材料中的应用提供了有力的证据。
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= Au, Ag; X, X'= 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.