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

doi:10.1088/1674-1056/ac322e

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.

Keywords: Nb₂C MXenes surface functional groups geometric structure electronic properties

Received: 09 August 2021
Revised: 28 September 2021
Accepted manuscript online: 22 October 2021

PACS:	73.20.At	(Surface states, band structure, electron density of states)
	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))

Fund: 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.

Corresponding Authors: Xilin Zhang, Zongxian Yang
E-mail: zhangxilin@htu.edu.cn;yzx@htu.edu.cn

Cite this article:

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 2022 Chin. Phys. B 31 037304

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

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