Energetics and kinetics of native point defects in Ga2Se3from first principles

2013 ◽  
Vol 88 (8) ◽  
Author(s):  
Gui-Yang Huang ◽  
B. D. Wirth
Keyword(s):  
Point Defects ◽  
First Principles ◽  
Native Point Defects ◽  
Kinetics Of

scholarly journals First-principles study of native point defects in Bi2Se3

AIP Advances ◽  
2013 ◽  
Vol 3 (5) ◽  
pp. 052105 ◽  
Author(s):  
L. Xue ◽  
P. Zhou ◽  
C. X. Zhang ◽  
C. Y. He ◽  
G. L. Hao ◽  
...  
Keyword(s):  
Point Defects ◽  
First Principles ◽  
Native Point Defects ◽  
First Principles Study

First-principles study of native point defects in ZnO

2000 ◽  
Vol 61 (22) ◽  
pp. 15019-15027 ◽  
Author(s):  
A. F. Kohan ◽  
G. Ceder ◽  
D. Morgan ◽  
Chris G. Van de Walle
Keyword(s):  
Point Defects ◽  
First Principles ◽  
Native Point Defects ◽  
First Principles Study

scholarly journals Native point defects in CuIn1−xGaxSe2: hybrid density functional calculations predict the origin of p- and n-type conductivity

2014 ◽  
Vol 16 (40) ◽  
pp. 22299-22308 ◽  
Author(s):  
J. Bekaert ◽  
R. Saniz ◽  
B. Partoens ◽  
D. Lamoen
Keyword(s):  
Charge Carrier ◽  
Point Defects ◽  
First Principles ◽  
Density Functional Calculations ◽  
Density Functional ◽  
First Principles Calculations ◽  
Photoluminescence Spectra ◽  
Type Conductivity ◽  
Native Point Defects ◽  
Hybrid Density Functional

Starting from first-principles calculations, many experimental observations such as photoluminescence spectra, charge carrier densities and freeze-out can be explained.

DEFECT PHYSICS AND INTRINSIC p-TYPE CONDUCTIVITY IN TOPOLOGICAL INSULATOR AuTlS2

2014 ◽  
Vol 28 (02) ◽  
pp. 1450008 ◽  
Author(s):  
JIAN-MIN ZHANG ◽  
WANGXIANG FENG ◽  
PEI YANG ◽  
LIJIE SHI ◽  
YING ZHANG
Keyword(s):  
Point Defects ◽  
Topological Insulator ◽  
First Principles ◽  
Optimal Growth ◽  
Growth Conditions ◽  
First Principles Calculations ◽  
Type Conductivity ◽  
Native Point Defects ◽  
P Type ◽  
Optimal Growth Condition

Using first-principles calculations, we systematically investigate the defect physics in topological insulator AuTlS 2. An optimal growth condition is explicitly proposed to guide for the experimental synthesis. The stabilities of various native point defects under different growth conditions and different carrier environments are studied in detail. We show that the p-type conductivity is strongly preferred in AuTlS 2, and the band gap can be engineered by the control of intrinsic defects. Our results demonstrate that AuTlS 2 is an ideal p-type topological insulator which can be easily integrated with traditional semiconductor.

First-principles study on native point defects of cubic cuprite Ag2O

2016 ◽  
Vol 120 (21) ◽  
pp. 215707 ◽  
Author(s):  
Yuan Yin ◽  
Guangde Chen ◽  
Xiangyang Duan ◽  
Honggang Ye ◽  
Wentao Jin ◽  
...  
Keyword(s):  
Point Defects ◽  
First Principles ◽  
Native Point Defects ◽  
First Principles Study

First-principles investigation of native point defects in two-dimensional Ti3C2

2019 ◽  
Vol 1150 ◽  
pp. 26-39 ◽  
Author(s):  
Ruijiao He ◽  
Yun Wan ◽  
Puju Zhao ◽  
Ping Guo ◽  
Zhenyi Jiang ◽  
...  
Keyword(s):  
Point Defects ◽  
First Principles ◽  
Two Dimensional ◽  
Native Point Defects

The native point defects in C14 Mg 2 Ca Laves phase: A first-principles study

2015 ◽  
Vol 65 ◽  
pp. 29-34 ◽  
Author(s):  
Lin Shao ◽  
Tao-Tao Shi ◽  
Jie Zheng ◽  
Xiong-Ze Pan ◽  
Bi-Yu Tang
Keyword(s):  
Point Defects ◽  
First Principles ◽  
Laves Phase ◽  
Native Point Defects ◽  
First Principles Study
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