Liu Hsin-Yi, Wu Jhao-Ying
Department of Physics/QTC/Hi-GEM, National Cheng Kung University, Tainan 701, Taiwan.
Center of General Studies, National Kaohsiung University of Science and Technology, Kaohsiung 811, Taiwan.
Nanomaterials (Basel). 2023 Feb 23;13(5):818. doi: 10.3390/nano13050818.
In this work, we performed a theoretical study on the electronic properties of monolayer GaSe1-xTex alloys using the first-principles calculations. The substitution of Se by Te results in the modification of a geometric structure, charge redistribution, and bandgap variation. These remarkable effects originate from the complex orbital hybridizations. We demonstrate that the energy bands, the spatial charge density, and the projected density of states (PDOS) of this alloy are strongly dependent on the substituted Te concentration.
在这项工作中，我们使用第一性原理计算对单层GaSe1-xTex合金的电子性质进行了理论研究。用Te取代Se导致了几何结构的改变、电荷重新分布和带隙变化。这些显著的效应源于复杂的轨道杂化。我们证明，这种合金的能带、空间电荷密度和投影态密度（PDOS）强烈依赖于取代的Te浓度。
