Zhang Peng, Yang Xibin, Wu Wei, Tian Lifen, Xiong Daxi, Cui Heping, Chen Xianping, Zheng Kai, Ye Huaiyu
State Key Laboratory of Advanced Power Transmission Technology Beijing 102209 China.
Suzhou Institute of Biomedical Engineering, Chinese Academy of Sciences Suzhou 215163 China.
RSC Adv. 2018 Mar 27;8(21):11799-11806. doi: 10.1039/c8ra00320c. eCollection 2018 Mar 21.
Exploring two-dimensional materials with novel properties is becoming particularly important due to their potential applications in future electronics and optoelectronics. In the current work, the electronic and optical properties of penta-SnH are investigated by density-functional theory. By assessing the phonon spectrum, we find that penta-SnH monolayer is energetically more favorable compared with pristine penta-stanene due to hydrogenation transforming the sp-sp hybrid orbitals into sp hybridization. Our calculations revealed that penta-SnH is a semiconductor with indirect band gaps of 1.48 eV according to the GGA functional (2.44 eV according to the HSE06 functional). Moreover, the electronic structures of penta-SnH can be effectively modulated by biaxial tensile strain. Meanwhile, our calculations reveal that the indirect to direct band gap transition can be achieved in this monolayer sheet by >4% biaxial strain. On the other hand, the well-located band edge and visible light absorption make penta-SnH a potentially promising optoelectronic material for photocatalytic water splitting.
由于二维材料在未来电子学和光电子学中的潜在应用，探索具有新颖特性的二维材料变得尤为重要。在当前工作中，通过密度泛函理论研究了五氢化锡（penta-SnH）的电子和光学性质。通过评估声子谱，我们发现由于氢化作用将sp-sp杂化轨道转变为sp杂化，五氢化锡单层在能量上比原始五氢化锡烯更有利。我们的计算表明，根据广义梯度近似（GGA）泛函，五氢化锡是一种间接带隙为1.48电子伏特的半导体（根据HSE06泛函为2.44电子伏特）。此外，五氢化锡的电子结构可以通过双轴拉伸应变有效地调制。同时，我们的计算表明，通过大于4%的双轴应变可以在这种单层材料中实现间接带隙到直接带隙的转变。另一方面，良好定位的带边和可见光吸收使五氢化锡成为用于光催化水分解的潜在有前途的光电子材料。
