MXenes公司
密度泛函理论
碳化物
电荷密度
电子结构
化学稳定性
最大相位
凝聚态物理
人口
吸附
化学物理
材料科学
纳米技术
计算化学
物理
热力学
化学
物理化学
量子力学
人口学
社会学
复合材料
作者
Guoliang Xu,Jing Wang,Xilin Zhang,Zongxian Yang
出处
期刊:Chinese Physics B
[IOP Publishing]
日期:2022-03-01
卷期号:31 (3): 037304-037304
被引量:3
标识
DOI:10.1088/1674-1056/ac322e
摘要
MXenes are a new type of two-dimensional carbides with rich physical and chemical properties. The physics of MXenes, and thus the applications, are dominated by surface functional groups. Herein, the effects of different terminations (O, S, Se, Te) on the geometric and electronic properties of Nb 2 C MXenes were studied via density functional theory (DFT) calculations. Three adsorption sites were examined to determine the most stable configurations. The results showed that both the types and the positions of surface functional groups influence the geometric stability and physical characters of Nb 2 C. The S and Se terminations make the Nb 2 C MXenes to be semiconductor, while Nb 2 C MXenes with other terminations (O, Te) are conductor. The electron location function, density of states, Bader charge distribution, and the projected crystal orbital Hamilton population were conducted to explain the origin of adsorption stability and electronic nature difference. Our results provide a fundamental understanding about the effects of surface terminations on the intrinsic stability and electronic properties of Nb 2 C MXenes.
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