Badalov S V, Kandemir A, Sahin H
Department of Photonics, Izmir Institute of Technology, 35430, Izmir, Turkey.
Department of Materials Science and Engineering, Izmir Institute of Technology, 35430, Izmir, Turkey.
Chemphyschem. 2018 Sep 5;19(17):2176-2182. doi: 10.1002/cphc.201800473. Epub 2018 Aug 1.
The structural, phononic, and electronic properties of the monolayer structures of AsTe are characterized by performing density functional theory (DFT) calculations. Total energy optimization and phonon calculations reveal that single layers of the 2H-AsTe and 1T-AsTe phases form dynamically stable crystal structures. Electronic structure analysis also shows that both 2H and 1T phases have nonmagnetic metallic character. It is also predicted that the metallic nature of the ultra-thin both 2H-AsTe and 1T-AsTe structures remain unchanged even under high biaxial strain values. For further examination of the dimensionality effect in the robust metallicity in 2D AsTe phases, electronic characteristics of 1D nanoribbons and 0D quantum dots are also investigated. It is found that independent from the dimension and crystallographic orientations 0D and 1D structures of 2H- and 1T-AsTe structures have metallic behavior. It is found that single layers of AsTe are quite promising materials for nanodevice applications owing to the robust metallic character.
通过进行密度泛函理论（DFT）计算，对砷化碲单层结构的结构、声子和电子性质进行了表征。总能量优化和声子计算表明，2H-AsTe和1T-AsTe相的单层形成了动态稳定的晶体结构。电子结构分析还表明，2H相和1T相均具有非磁性金属特性。还预测，即使在高双轴应变值下，超薄的2H-AsTe和1T-AsTe结构的金属性质也保持不变。为了进一步研究二维砷化碲相中强金属性的维度效应，还研究了一维纳米带和零维量子点的电子特性。发现2H-和1T-AsTe结构的零维和一维结构与维度和晶体取向无关，均具有金属行为。研究发现，由于其强金属特性，砷化碲单层是非常有前途的纳米器件应用材料。
