Yang Xin, Shen Yanqing, Liu Jiajia, Meng Xianghui, Gao Xu, Lv Lingling, Zhou Min, Zhang Yu, Zheng Yangdong, Zhou Zhongxiang
School of Physics, Harbin Institute of Technology, Harbin, 150001, P. R. China.
Heilongjiang Provincial Key Laboratory of Plasma Physics and Application Technology, Harbin Institute of Technology, Harbin, 150001, P. R. China.
Phys Chem Chem Phys. 2022 Mar 30;24(13):7642-7652. doi: 10.1039/d1cp05918a.
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 TlPtS material whose layered bulk counterpart was synthesized in 1973. Theoretical calculation results indicate that the exfoliating energy of monolayer and bilayer TlPtS is 34.96 meV Å and 36.03 meV Å. We systematically studied the electronic and optical properties of monolayer and bilayer TlPtS, and revealed that they are indirect band gap semiconductors with band gaps of 2.26 eV and 2.10 eV, respectively. Monolayer and bilayer TlPtS exhibit superior carrier mobility (901.63 cm V s and 13635.04 cm V s for electron mobility of the monolayer and bilayer, respectively) and photocatalytic performance (as high as 1 × 10 light absorption coefficient in the visible light region). Interestingly, we find that monolayer TlPtS 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 TlPtS are potential novel 2D materials suitable for photocatalytic water splitting driven by visible light.
二维（2D）材料因其独特的物理和化学性质而受到广泛关注。在此，通过使用密度泛函理论计算，我们提出了一种新型的二维TlPtS材料，其层状块状对应物于1973年被合成出来。理论计算结果表明，单层和双层TlPtS的剥离能分别为34.96 meV Å和36.03 meV Å。我们系统地研究了单层和双层TlPtS的电子和光学性质，发现它们是间接带隙半导体，带隙分别为2.26 eV和2.10 eV。单层和双层TlPtS表现出优异的载流子迁移率（单层和双层的电子迁移率分别为901.63 cm²V⁻¹s⁻¹和13635.04 cm²V⁻¹s⁻¹）和光催化性能（在可见光区域的光吸收系数高达1×10⁵）。有趣的是，我们发现单层TlPtS具有显著的析氢性能，而在双层中，电子能带分布显示出完全的析氧能力，这表明所提出的单层和双层TlPtS是潜在的适用于可见光驱动光催化水分解的新型二维材料。
