First principles study on geometric and electronic properties of two-dimensional Nb2CTx MXenes

doi:10.1088/1674-1056/ac322e

中国物理B ›› 2022, Vol. 31 ›› Issue (3): 37304-037304.doi: 10.1088/1674-1056/ac322e

First principles study on geometric and electronic properties of two-dimensional Nb₂CT_x MXenes

Guoliang Xu(徐国亮), Jing Wang(王晶), Xilin Zhang(张喜林)^†, and Zongxian Yang(杨宗献)^‡

Henan Key Laboratory of Photovoltaic Materials, School of Physics, Henan Normal University, Xinxiang 453000, China

收稿日期:2021-08-09 修回日期:2021-09-28 接受日期:2021-10-22 出版日期:2022-02-22 发布日期:2022-02-24
通讯作者: Xilin Zhang, Zongxian Yang E-mail:zhangxilin@htu.edu.cn;yzx@htu.edu.cn
基金资助:
Project supported by the National Natural Science Foundation of China (Grant Nos. U1804130, U2004212, 11904084, and 11874141), the Henan Overseas Expertise Introduction Center for Discipline Innovation (Grant No. CXJD2019005), the China Postdoctoral Science Foundation (Grant No. 2021M690933), and the Key Scientific Research Projects of Henan Education Department, China (Grant No. 22A140020). The simulations are performed on resources provided by the High Performance Computing Center of Henan Normal University.

First principles study on geometric and electronic properties of two-dimensional Nb₂CT_x MXenes

Guoliang Xu(徐国亮), Jing Wang(王晶), Xilin Zhang(张喜林)^†, and Zongxian Yang(杨宗献)^‡

Henan Key Laboratory of Photovoltaic Materials, School of Physics, Henan Normal University, Xinxiang 453000, China

Received:2021-08-09 Revised:2021-09-28 Accepted:2021-10-22 Online:2022-02-22 Published:2022-02-24
Contact: Xilin Zhang, Zongxian Yang E-mail:zhangxilin@htu.edu.cn;yzx@htu.edu.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos. U1804130, U2004212, 11904084, and 11874141), the Henan Overseas Expertise Introduction Center for Discipline Innovation (Grant No. CXJD2019005), the China Postdoctoral Science Foundation (Grant No. 2021M690933), and the Key Scientific Research Projects of Henan Education Department, China (Grant No. 22A140020). The simulations are performed on resources provided by the High Performance Computing Center of Henan Normal University.

1. 2022-037304-SI.pdf(1568KB)

摘要/Abstract

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 Nb₂C 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 Nb₂C. The S and Se terminations make the Nb₂C MXenes to be semiconductor, while Nb₂C 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 Nb₂C MXenes.

关键词: Nb₂C MXenes, surface functional groups, geometric structure, electronic properties

Abstract: 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 Nb₂C 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 Nb₂C. The S and Se terminations make the Nb₂C MXenes to be semiconductor, while Nb₂C 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 Nb₂C MXenes.

Key words: Nb₂C MXenes, surface functional groups, geometric structure, electronic properties

中图分类号: (Surface states, band structure, electron density of states)

73.20.At

73.22.-f (Electronic structure of nanoscale materials and related systems) 63.20.dk (First-principles theory) 31.15.es (Applications of density-functional theory (e.g., to electronic structure and stability; defect formation; dielectric properties, susceptibilities; viscoelastic coefficients; Rydberg transition frequencies))

Guoliang Xu(徐国亮), Jing Wang(王晶), Xilin Zhang(张喜林), and Zongxian Yang(杨宗献). First principles study on geometric and electronic properties of two-dimensional Nb₂CT_x MXenes[J]. 中国物理B, 2022, 31(3): 37304-037304.

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First principles study on geometric and electronic properties of two-dimensional Nb₂CT_x MXenes

First principles study on geometric and electronic properties of two-dimensional Nb₂CT_x MXenes

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