单层
双层
半导体
带隙
密度泛函理论
材料科学
化学物理
直接和间接带隙
电子迁移率
纳米技术
光电子学
凝聚态物理
化学
计算化学
物理
膜
生物化学
作者
Xin Yang,Yanqing Shen,Jiajia Liu,Xianghui Meng,Xu Gao,Lingling Lv,Min Zhou,Yu Zhang,Yangdong Zheng,Guangmao Li
摘要
Two-dimensional (2D) materials have attracted widespread attention due to their unique physical and chemical properties. Here, by using density functional theory calculations, we suggest a novel 2D TlPt2S3 material whose layered bulk counterpart was synthesized in 1973. Theoretical calculation results indicate that the exfoliating energy of monolayer and bilayer TlPt2S3 is 34.96 meV Å-2 and 36.03 meV Å-2. We systematically studied the electronic and optical properties of monolayer and bilayer TlPt2S3, and revealed that they are indirect band gap semiconductors with band gaps of 2.26 eV and 2.10 eV, respectively. Monolayer and bilayer TlPt2S3 exhibit superior carrier mobility (901.63 cm2 V-1 s-1 and 13635.04 cm2 V-1 s-1 for electron mobility of the monolayer and bilayer, respectively) and photocatalytic performance (as high as 1 × 105 light absorption coefficient in the visible light region). Interestingly, we find that monolayer TlPt2S3 has significant hydrogen evolution performance, while in the bilayer, the electron band distribution shows complete oxygen evolution ability, which indicates that the proposed monolayer and bilayer TlPt2S3 are potential novel 2D materials suitable for photocatalytic water splitting driven by visible light.
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