Huang Xingyong, Yan Luo, Zhou Yong, Wang You, Song Hai-Zhi, Zhou Liujiang
Southwest Institute of Technical Physics, Chengdu 610054, China.
Faculty of Science, Yibin University, Yibin 644007, China.
J Phys Chem Lett. 2021 Jan 14;12(1):525-531. doi: 10.1021/acs.jpclett.0c03138. Epub 2020 Dec 30.
Recently, two-dimensional (2D) metal halides have triggered an enormous interest for their tunable mechanical, electronic, magnetic, and topological properties, greatly enriching the family of 2D materials. Here, based on first-principles calculations, we report a systematic study of group 11 transition-metal halide MX (M = Cu, Ag, Au; X = Cl, Br, I) monolayers. Among them, CuBr, CuI, AgBr, and AgI monolayers exhibit high thermodynamic, dynamic, and mechanic stability. The four stable monolayers have a direct band gap of ∼3.12-3.36 eV and possess high carrier mobility (∼10 cm V s), suggestive of future photocatalysts for water splitting applications. What is more, the simulations of optical properties confirm that the stable MX monolayers hold the potential for further applications in ultraviolet optical devices and quantum cutting solar materials.
最近，二维（2D）金属卤化物因其可调控的机械、电子、磁性和拓扑性质引发了极大的关注，极大地丰富了二维材料家族。在此，基于第一性原理计算，我们报告了对第11族过渡金属卤化物MX（M = Cu、Ag、Au；X = Cl、Br、I）单层的系统研究。其中，CuBr、CuI、AgBr和AgI单层表现出高的热力学、动力学和力学稳定性。这四个稳定的单层具有约3.12 - 3.36 eV的直接带隙，并具有高载流子迁移率（约10 cm² V⁻¹ s⁻¹），这表明它们有望成为未来用于水分解应用的光催化剂。此外，光学性质的模拟证实，稳定的MX单层在紫外光光学器件和量子切割太阳能材料方面具有进一步应用的潜力。
