Native point defects in MoS 2 and their influences on optical properties by first principles calculations

2018 ◽  
Vol 532 ◽  
pp. 184-194 ◽  
Author(s):  
Ashim Kumar Saha ◽  
Masato Yoshiya
Keyword(s):  
Optical Properties ◽  
Point Defects ◽  
First Principles ◽  
First Principles Calculations ◽  
Native Point Defects

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.

Investigation of Native Point Defects and Nonstoichiometry Mechanisms of Two Yttrium Silicates by First-Principles Calculations

2013 ◽  
Vol 96 (10) ◽  
pp. 3304-3311 ◽  
Author(s):  
Bin Liu ◽  
Jiemin Wang ◽  
Fangzhi Li ◽  
Luchao Sun ◽  
Jingyang Wang ◽  
...  
Keyword(s):  
Point Defects ◽  
First Principles ◽  
First Principles Calculations ◽  
Native Point Defects

Understanding the Behavior of Native Point Defects in ZrC by First-Principles Calculations

2014 ◽  
Vol 97 (12) ◽  
pp. 4024-4030 ◽  
Author(s):  
Yanhui Zhang ◽  
Jiemin Wang ◽  
Bin Liu ◽  
Jingyang Wang ◽  
Haibin Zhang
Keyword(s):  
Point Defects ◽  
First Principles ◽  
First Principles Calculations ◽  
Native Point Defects

Optoelectronic properties and color chemistry of native point defects in Al:ZnO transparent conductive oxide

2015 ◽  
Vol 3 (32) ◽  
pp. 8419-8424 ◽  
Author(s):  
Alessandra Catellani ◽  
Alice Ruini ◽  
Arrigo Calzolari
Keyword(s):  
Point Defects ◽  
First Principles ◽  
Transparent Conductive Oxide ◽  
Optoelectronic Properties ◽  
First Principles Calculations ◽  
Native Defects ◽  
Native Point Defects ◽  
Conductive Oxide

The effects of native defects (e.g. VO, VZn, H) on the TCO properties and color of an Al:ZnO (AZO) material are investigated using first principles calculations.

First-principles calculations to identify key native point defects in Sr4Al14O25

2022 ◽  
Author(s):  
William Lafargue-Dit-Hauret ◽  
Camille Latouche ◽  
Bruno Viana ◽  
Mathieu Allix ◽  
Stéphane Jobic
Keyword(s):  
Ab Initio ◽  
Point Defects ◽  
First Principles ◽  
Defect Formation ◽  
Computational Study ◽  
Host Lattice ◽  
First Principles Calculations ◽  
Native Point Defects ◽  
Formation Enthalpies ◽  
First Time

This article reports for the first time an in-depth ab initio computational study on intrinsic point defects in Sr4Al14O25 that serves as host lattice for numerous phosphors. Defect Formation Enthalpies...

scholarly journals The electronic and optical properties of Au decorated(1 01¯4) dolomite surface: A first principles calculations

2021 ◽  
Vol 21 ◽  
pp. 103827
Author(s):  
Jianrong Wang ◽  
Weibin Zhang ◽  
Qingfeng Wu ◽  
Shufang Gao ◽  
Yuanyuan Jin ◽  
...  
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
First Principles Calculations ◽  
Electronic And Optical Properties
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