Study on the electronic properties of M6X6 (M = Mo, W; X = S, Se, Te) nanowire arrays

被引：2
|
作者：
Li, Haifeng
Peng, Yi
Teng, Jianjin
Cao, Juexian [1 ]
机构：
[1] Xiangtan Univ, Dept Phys, Xiangtan 411105, Peoples R China
来源：
CHEMICAL PHYSICS LETTERS | 2021年 / 780卷
基金：
中国国家自然科学基金;
关键词：
First-principles; M6X6; nanowire; Nanowire arrays; Electronic properties; SOLUBILITY; CLUSTERS; METALS;
D O I：
10.1016/j.cplett.2021.138905
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
The stability of M6X6 (M = Mo, W; X = S, Se, Te) nanowire arrays was investigated with different displacements and rotation angles (alpha, beta) by first-principles calculations. Among the four arrays (including square, centered square, hexagonal I, and hexagonal II), the hexagon I array having alpha = 15 degrees is most stable. Interestingly, by arranging the nanowires into such an array, we found that the isolated M6X6 (X = Te) nanowires could be transformed from semiconductor to metal by coupling between individual nanowires, while the isolated M6X6 (X = S, Se) nanowires kept the original metallic nature unchanged.
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页数：5
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