Point defects in hexagonal germanium carbide monolayer: A first-principles calculation

被引：71
作者：
Ersan, Fatih [1 ]
Gokce, Aytac Gurhan [1 ,2 ]
Akturk, Ethem [1 ,3 ]
机构：
[1] Adnan Menderes Univ, Dept Phys, TR-09100 Aydin, Turkey
[2] Dokuz Eylul Univ, Dept Phys, TR-35160 Izmir, Turkey
[3] Adnan Menderes Univ, Nanotechnol Applicat & Res Ctr, TR-09100 Aydin, Turkey
来源：
APPLIED SURFACE SCIENCE | 2016年 / 389卷
关键词：
Germanium carbide monolayer; Density functional theory; Point defect; MAGNETIC-PROPERTIES; GEC NANOTUBE; DEPENDENCE; STABILITY; SHEETS;
D O I：
10.1016/j.apsusc.2016.07.085
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
On the basis of first-principles plane-wave calculations, we investigated the electronic and magnetic properties of various point defects including single Ge and C vacancies, Ge + C divacancy, Ge <-> C antisites and the Stone-Wales (SW) defects in a GeC monolayer. We found that various periodic vacancy defects in GeC single layer give rise to crucial effects on the electronic and magnetic properties. The band gaps of GeC monolayer vary significantly from 0.308 eV to 1.738 eV due to the presence of antisites and Stone-Wales defects. While nonmagnetic ground state of semiconducting GeC turns into metal by introducing a carbon vacancy, it becomes half-metal by a single Ge vacancy with high magnetization (4 mu(B)) value per supercell. All the vacancy types have zero net magnetic moments, except single Ge vacancy. (C) 2016 Elsevier B.V. All rights reserved.
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页码：1 / 6
页数：6
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