Atomic Vacancy Defect, Frenkel Defect and Transition Metals (Sc, V, Zr) Doping in Ti<sub>4</sub>N<sub>3</sub> MXene Nanosheet: A First-Principles Investigation

Atomic Vacancy Defect, Frenkel Defect and Transition Metals (Sc, V, Zr) Doping in Ti<sub>4</sub>N<sub>3</sub> MXene Nanosheet: A First-Principles Investigation

Using first-principles calculations based on the density functional theory, the effects of atomic vacancy defect, Frenkel-type defect and transition metal <i>Z</i> (<i>Z</i> = Sc, V and Zr) doping on magnetic and electric properties of the Ti<sub>4</sub>N<sub&g...

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Bibliographic Details
Main Authors: Tingyan Zhou, Wan Zhao, Kun Yang, Qian Yao, Yangjun Li, Bo Wu, Jun Liu
Format: Article
Language:English
Published: MDPI AG 2020-04-01
Series:Applied Sciences
Subjects:
first-principles
Ti<sub>4</sub>N<sub>3</sub> nanosheet
vacancy defect
doping
magnetism
Online Access:https://www.mdpi.com/2076-3417/10/7/2450

Internet

https://www.mdpi.com/2076-3417/10/7/2450

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