Hu Xuemin, Feng Zheng, Yuan Shaoyang, Huang Yong, Zhang Gang
School of Material Engineering, Jinling Institute of Technology, Nanjing 211169, People's Republic of China.
Institute of High Performance Computing, Agency for Science, Technology and Research (A*STAR), Singapore 138632, Singapore.
J Phys Condens Matter. 2022 Dec 14;35(6). doi: 10.1088/1361-648X/aca30b.
Recently, two-dimensional materials have attracted enormous attentions for electronic and optoelectronic applications owing to their unique surface structures and excellent physicochemical properties. Herein, the structural, electronic and optical properties of a series of novel monolayer InGeX(X = S, Se, Te) materials are investigated systematically by means of comprehensive first-principles calculations. All these three materials exhibit hexagonal symmetries and dynamical stabilities with no imaginary phonon mode. For monolayer InGeX(X = S, Se, Te), there exist obvious In-X ionic bonds and the partially covalent interactions of Ge-Ge and Ge-X. By using the HSE06 method, the band gaps of monolayer InGeXare predicted to 2.61, 2.24 and 1.80 eV, respectively. Meanwhile, theorbital hybridizations are happened between X and In atoms in the conduction band regions and their interactions become smaller with the increase of X atomic number. In addition, the dielectric function, absorption coefficient and reflectivity spectra of monolayer InGeS, InGeSeand InGeTeshow the strong optical peaks along the in-plane direction in the UV light region. The definite bandgaps and optical properties make monolayer InGeX(X = S, Se, Te) materials viable candidates for future electronic and optoelectronic applications.
近年来，二维材料因其独特的表面结构和优异的物理化学性质，在电子和光电子应用领域引起了广泛关注。在此，通过全面的第一性原理计算，系统地研究了一系列新型单层InGeX（X = S、Se、Te）材料的结构、电子和光学性质。这三种材料均呈现六边形对称性且具有动力学稳定性，不存在虚声子模式。对于单层InGeX（X = S、Se、Te），存在明显的In - X离子键以及Ge - Ge和Ge - X的部分共价相互作用。采用HSE06方法预测，单层InGeX的带隙分别为2.61、2.24和1.80 eV。同时，在导带区域X与In原子之间发生轨道杂化，并且随着X原子序数的增加，它们之间的相互作用变小。此外，单层InGeS、InGeSe和InGeTe的介电函数、吸收系数和反射率光谱在紫外光区域沿面内方向呈现出强烈的光学峰。明确的带隙和光学性质使单层InGeX（X = S、Se、Te）材料成为未来电子和光电子应用的可行候选材料。
