The effect of growth conditions, point defects and hydrogen on the electronic structure and properties of p-type (Al,N) codoped ZnO: A first principles study

2015 ◽  
Vol 39 ◽  
pp. 148-155 ◽  
Author(s):  
M.A. Lahmer ◽  
K. Guergouri
Keyword(s):  
Electronic Structure ◽  
Point Defects ◽  
First Principles ◽  
Growth Conditions ◽  
Structure And Properties ◽  
First Principles Study ◽  
P Type

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.

Electronic structure and thermoelectric properties of p-type half-Heusler compound NbFeSb: a first-principles study

RSC Advances ◽  
2016 ◽  
Vol 6 (13) ◽  
pp. 10507-10512 ◽  
Author(s):  
Teng Fang ◽  
Shuqi Zheng ◽  
Hong Chen ◽  
Hui Cheng ◽  
Lijun Wang ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Thermoelectric Properties ◽  
First Principles ◽  
Heusler Compound ◽  
First Principles Study ◽  
P Type

Unchanged S2σ/τ with increasing n indicates that further increasing n can't improve the S2σ/τ when n reaches ∼2.6 × 1021 cm−3.

First Principles Study on the Electronic Structure and Properties of Sr- and Mg- Doped LaGaO3

2013 ◽  
Vol 57 (1) ◽  
pp. 2715-2722 ◽  
Author(s):  
T. D. K. Wungu ◽  
M. Sakaue ◽  
S. M. Aspera ◽  
T. L. P. Thuy ◽  
M. Alaydrus ◽  
...  
Keyword(s):  
Electronic Structure ◽  
First Principles ◽  
Structure And Properties ◽  
First Principles Study ◽  
Mg Doped

First-principles study on electronic structure and optical properties of N-doped P-type β-Ga2O3

2011 ◽  
Vol 55 (1) ◽  
pp. 19-24 ◽  
Author(s):  
LiYing Zhang ◽  
JinLiang Yan ◽  
YiJun Zhang ◽  
Ting Li ◽  
XingWei Ding
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
First Principles ◽  
First Principles Study ◽  
P Type

Electronic structure and optical property of metal-doped Ga2O3: a first principles study

RSC Advances ◽  
2016 ◽  
Vol 6 (82) ◽  
pp. 78322-78334 ◽  
Author(s):  
Cheng Tang ◽  
Jie Sun ◽  
Na Lin ◽  
Zhitai Jia ◽  
Wenxiang Mu ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Optical Property ◽  
Transition Metals ◽  
First Principles ◽  
Main Group ◽  
First Principles Study ◽  
Metal Doped ◽  
P Type

A long list of main group and transition metals, even some lanthanides, have been examined based on first principles studies, to search for potential p-type dopants for β-Ga2O3.

scholarly journals A first principles study of p-type defects in LaCrO3

2017 ◽  
Vol 19 (34) ◽  
pp. 22870-22876 ◽  
Author(s):  
Samira Dabaghmanesh ◽  
Nasrin Sarmadian ◽  
Erik C. Neyts ◽  
Bart Partoens
Keyword(s):  
Structural Properties ◽  
Point Defects ◽  
First Principles ◽  
First Principles Calculations ◽  
First Principles Study ◽  
P Type ◽  
Electronic And Structural Properties

The electronic and structural properties of various point defects in LaCrO3 have been investigated using first principles calculations.

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