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.

The n-type and p-type conductivity mechanisms of bulk BiOCl photocatalyst from hybrid density functional theory calculations

2021 ◽  
Author(s):  
Bo Kong ◽  
Tixian Zeng ◽  
Wentao Wang
Keyword(s):  
First Principles ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Growth Conditions ◽  
Hybrid Density Functional Theory ◽  
First Principles Calculations ◽  
Functional Theory ◽  
Type Conductivity ◽  
P Type ◽  
Hybrid Density Functional

Abstract: In this work, the n-type and p-type conductivity mechanisms of bulk BiOCl are systematically investigated using first-principles calculations. Under the O-rich growth conditions, BiOCl presents the intrinsic p-type conductivity,...

Electron small polarons and their transport in bismuth vanadate: a first principles study

2015 ◽  
Vol 17 (1) ◽  
pp. 256-260 ◽  
Author(s):  
Kyoung E. Kweon ◽  
Gyeong S. Hwang ◽  
Jinhan Kim ◽  
Sungjin Kim ◽  
SeongMin Kim
Keyword(s):  
Concentration Dependence ◽  
Electron Mobility ◽  
First Principles ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Small Polaron ◽  
Polaron Hopping ◽  
Polaron Formation ◽  
Hybrid Density Functional ◽  
Small Polarons

Hybrid density functional calculations demonstrate small polaron formation in electron-doped BiVO4, and predict the polaron hopping barrier to increase with lattice constant and also the possible concentration-dependence of electron mobility.

Properties of the Magnetic Hydride YFe2H4 from First Principles Calculations

2003 ◽  
Vol 801 ◽  
Author(s):  
D.J. Singh ◽  
M. Gupta
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
First Principles ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Parent Compound ◽  
Laves Phase ◽  
Lattice Expansion ◽  
First Principles Calculations ◽  
Electronic And Magnetic Properties

ABSTRACTYFe2H4 is a ferromagnetic metal with magnetization higher than the Laves phase parent compound, YFe2. Here, the electronic and magnetic properties of YFe2H4 are studied using density functional calculations, in order to elucidate the reasons for this. The electronic structure of YFe2H4 differs from that of YFe2 both because of the lattice expansion upon hydriding and because of chemical interactions involving H. However, the main reason for the increased magnetization is found to be the lattice expansion.

scholarly journals First principles calculations of surface dependent electronic structures: a study on β-FeOOH and γ-FeOOH

2019 ◽  
Vol 21 (34) ◽  
pp. 18486-18494 ◽  
Author(s):  
Yuki Sakamoto ◽  
Yusuke Noda ◽  
Kaoru Ohno ◽  
Kayo Koike ◽  
Katsushi Fujii ◽  
...  
Keyword(s):  
First Principles ◽  
Electronic Structures ◽  
Density Functional Calculations ◽  
Density Functional ◽  
First Principles Calculations

The surface dependent electronic structures of β-FeOOH and γ-FeOOH were studied using density functional calculations.

scholarly journals Photoluminescence spectra of point defects in semiconductors: Validation of first-principles calculations

2021 ◽  
Vol 5 (8) ◽  
Author(s):  
Yu Jin ◽  
Marco Govoni ◽  
Gary Wolfowicz ◽  
Sean E. Sullivan ◽  
F. Joseph Heremans ◽  
...  
Keyword(s):  
Point Defects ◽  
First Principles ◽  
First Principles Calculations ◽  
Photoluminescence Spectra ◽  
Defects In Semiconductors

Band gap engineering of ZnO substituted with nitrogen and fluorine, ZnO1−3xN2xFx: a hybrid density functional study

RSC Advances ◽  
2016 ◽  
Vol 6 (101) ◽  
pp. 99088-99095 ◽  
Author(s):  
S. Kumar ◽  
Durgesh Kumar Sharma ◽  
S. Auluck
Keyword(s):  
Density Functional Theory ◽  
Band Gap ◽  
First Principles ◽  
Density Functional ◽  
Functional Study ◽  
First Principles Calculations ◽  
Functional Theory ◽  
Band Gap Engineering ◽  
Hybrid Density Functional ◽  
Co Doped

A series of first principles calculations within density functional theory (DFT) have been performed for ZnO, co-doped with N and F with the aim of engineering the band gap and improving its application to photo-absorption activity.

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
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