Based on first-principles calculations, we systematically investigate the stability, structural and electronic properties of two-dimensional (2D) hydrogenated tetragonal stanene (tetra-SnH). The calculated binding and formation energies, AIMD simulations and phonon dispersion show 2D tetra-SnH is stable. The hydrogenation also affects the electronic structure of tetragonal stanene monolayer, which is transformed from semimetal to semiconductor with a direct band gap. The optical response of 2D tetra-SnH is isotropic along the in-plane directions. Our results demonstrate that hydrogenation is an efficient way to modulate the electronic properties of tetragonal stanene, and provides a new prospect for the potential application in nanoelectronics.

基于第一性原理计算，我们系统地研究了二维（2D）氢化四方锡（tetra-SnH）的稳定性，结构和电子性质。计算的结合能和形成能，AIMD模拟和声子色散表明2D tetra-SnH是稳定的。氢化还会影响四方锡单层的电子结构，该单层锡从半金属转变为具有直接带隙的半导体。2D tetra-SnH的光学响应沿面内方向各向同性。我们的结果表明，加氢是调节四方锡电子性质的有效方法，并为纳米电子的潜在应用提供了新的前景。