Issue 47, 2019, Issue in Progress

Effect of vacancies on the structural and electronic properties of Ti2CO2

Abstract

Ti2CO2 MXene is widely considered as a potential candidate material for sensors and optical devices. In this paper, first-principles calculations are performed to investigate the structural and electronic properties of pristine and vacancy defect Ti2CO2 monolayer. The results indicate that C-vacancy is energetically more favorable than Ti-vacancy and O-vacancy because of the smaller formation energy of C vacancy. The introduction of vacancy defects results in the transition from semiconductor to metal, and improves the electronic conductivities of Ti2CO2 monolayer. The introduction of C and O vacancies causes the Ti-d state to split into several peaks in the energy range of 0 to 2 eV, while the introduction of Ti vacancy makes the Ti-d state weaker and the C-p state stronger. Furthermore, the work function can be effectively engineered by vacancy defects.

Graphical abstract: Effect of vacancies on the structural and electronic properties of Ti2CO2

Article information

Article type
Paper
Submitted
11 Jun 2019
Accepted
28 Aug 2019
First published
03 Sep 2019
This article is Open Access
Creative Commons BY-NC license

RSC Adv., 2019,9, 27646-27651

Effect of vacancies on the structural and electronic properties of Ti2CO2

L. Xiao-Hong, S. Xiang-Ying and Z. Rui-Zhou, RSC Adv., 2019, 9, 27646 DOI: 10.1039/C9RA04393D

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