First-principles calculations of intrinsic defects in the p-type semiconductor CuAlO2

2010 ◽  
Vol 88 (12) ◽  
pp. 927-932 ◽  
Author(s):  
Dan Huang ◽  
Yuanming Pan
Keyword(s):  
First Principles ◽  
Defect Formation ◽  
First Principles Calculations ◽  
Image Charge ◽  
Intrinsic Defects ◽  
Type Conductivity ◽  
The Poor ◽  
Type Semiconductor ◽  
P Type ◽  
Formation Energies

Intrinsic defects, including vacancies at the Cu and Al sites (VCu and VAl), substitutional Cu at the Al site (CuAl), and interstitial O (Oi), have been proposed to be responsible for the p-type conductivity in CuAlO2. We have investigated the formation energies of these and other intrinsic defects in CuAlO2 using GGA+U calculations. Our results support previous studies that the potential alignment and image charge correction are required in the calculation of defect formation energies by using the supercell approach. In CuAlO2, these p-type defects (VCu, VAl, CuAl, and Oi) invariably have lower formation energies than their n-type counterparts. Particularly, VCu and CuAl have the lowest formation energies among intrinsic defects, and therefore are most likely responsible for the p-type conductivity. However, the transition levels of the VCu and CuAl defects are deep, which are responsible for the poor p-type conductivity in CuAlO2.

Defect formation of CuI-doped by group-IIB elements

2019 ◽  
Vol 33 (01) ◽  
pp. 1850423
Author(s):  
Hui Chen ◽  
Mu Gu
Keyword(s):  
First Principles ◽  
Formation Energy ◽  
Defect Formation ◽  
Valence Band Maximum ◽  
Acceptor Level ◽  
First Principles Calculations ◽  
Transition Energies ◽  
Band Maximum ◽  
P Type ◽  
Formation Energies

First-principles calculations have been performed to investigate the doping defects in CuI with group-IIB elements such as Zn, Cd and Hg. The calculated transition energies for substitutional Zn, Cd and Hg are 1.32, 1.28 and 0.60 eV, respectively. These group-IIB elements at the substitutional sites complex with a copper vacancy [Formula: see text] have the lower formation energies as compared to dopants located at the substitutional sites or interstitial sites, respectively. Among all the complex defects considered, [Formula: see text] has the lowest formation energy and it induces the acceptor level [Formula: see text] eV above the valence-band maximum (VBM), which is close to the acceptor level [Formula: see text] eV of [Formula: see text], suggesting that Hg may be a good dopant for CuI to improve its p-type conductivity.

New Pt-based Superalloy System Designed from First Principles

2008 ◽  
Vol 1128 ◽  
Author(s):  
Vsevolod I. Razumovskiy ◽  
Eyvaz I. Isaev ◽  
Andrei V. Ruban ◽  
Pavel A. Korzhavyi
Keyword(s):  
Elastic Properties ◽  
First Principles ◽  
Defect Formation ◽  
Alloy System ◽  
First Principles Calculations ◽  
Phonon Spectra ◽  
Ultrahigh Temperature ◽  
New Generation ◽  
Formation Energies ◽  
Temperature Applications

AbstractPt-Sc alloys with the γ-γ′ microstructure are proposed as a basis for a new generation of Pt-based superalloys for ultrahigh-temperature applications. This alloy system was identified on the basis of first-principles calculations. Here we discuss the prospects of the Pt-Sc alloy system on the basis of calculated elastic properties, phonon spectra, and defect formation energies.

scholarly journals Correction: p-Type conductivity mechanism and defect structure of nitrogen-doped LiNbO3 from first-principles calculations

2020 ◽  
Vol 22 (3) ◽  
pp. 1784-1784
Author(s):  
Weiwei Wang ◽  
Yang Zhong ◽  
Dahuai Zheng ◽  
Hongde Liu ◽  
Yongfa Kong ◽  
...  
Keyword(s):  
First Principles ◽  
Defect Structure ◽  
Chem Phys ◽  
First Principles Calculations ◽  
Type Conductivity ◽  
Nitrogen Doped ◽  
Conductivity Mechanism ◽  
P Type ◽  
Phys Chem Chem Phys

Correction for ‘p-Type conductivity mechanism and defect structure of nitrogen-doped LiNbO3 from first-principles calculations’ by Weiwei Wang et al., Phys. Chem. Chem. Phys., 2020, 22, 20–27.

p-Type conductivity mechanism and defect structure of nitrogen-doped LiNbO3 from first-principles calculations

2020 ◽  
Vol 22 (1) ◽  
pp. 20-27 ◽  
Author(s):  
Weiwei Wang ◽  
Yang Zhong ◽  
Dahuai Zheng ◽  
Hongde Liu ◽  
Yongfa Kong ◽  
...  
Keyword(s):  
Charge State ◽  
First Principles ◽  
Defect Structure ◽  
State Transition ◽  
First Principles Calculations ◽  
Type Conductivity ◽  
Nitrogen Doped ◽  
Conductivity Mechanism ◽  
Transition Level ◽  
P Type

The charge-state transition level and geometry structure of non-metallic N-doped LiNbO3 are calculated by DFT, which reveal the p-type conductivity mechanism of LiNbO3:N.

The effect of sulfur on the electrical properties of S and N co-doped ZnO thin films: experiment and first-principles calculations

2015 ◽  
Vol 17 (26) ◽  
pp. 16705-16708 ◽  
Author(s):  
Wenzhe Niu ◽  
Hongbin Xu ◽  
Yanmin Guo ◽  
Yaguang Li ◽  
Zhizhen Ye ◽  
...  
Keyword(s):  
Thin Films ◽  
Electrical Properties ◽  
First Principles ◽  
Zno Thin Films ◽  
First Principles Calculations ◽  
Type Conductivity ◽  
Doped Zno ◽  
P Type ◽  
Co Doped

The S dopants in S–N co-doped ZnO contribute to easier doping and p-type conductivity, as concluded by experiment and calculations.

scholarly journals The role of the VZn–NO–H complex in the p-type conductivity in ZnO

2015 ◽  
Vol 17 (7) ◽  
pp. 5485-5489 ◽  
Author(s):  
M. N. Amini ◽  
R. Saniz ◽  
D. Lamoen ◽  
B. Partoens
Keyword(s):  
First Principles ◽  
Formation Energy ◽  
First Principles Calculations ◽  
Deep Acceptor ◽  
Type Conductivity ◽  
Acceptor Complex ◽  
Hole Level ◽  
P Type

With the help of first-principles calculations, we investigate the VZn–NO–H acceptor complex in ZnO. We find that H plays an important role, because it lowers the formation energy of the complex with respect to VZn–NO, a complex known to exhibit p-type behavior. However, this additional H atom also occupies the hole level of VZn–NO making the VZn–NO–H complex a deep acceptor.

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 of Point Defects in Uranium Dioxide

2007 ◽  
Vol 561-565 ◽  
pp. 1971-1974 ◽  
Author(s):  
Ying Chen ◽  
Misako Iwasawa ◽  
Yasunori Kaneta ◽  
Toshiharu Ohnuma ◽  
Hua Yun Geng ◽  
...  
Keyword(s):  
Point Defects ◽  
First Principles ◽  
Defect Formation ◽  
Lattice Relaxation ◽  
Atomic Displacement ◽  
Grain Structure ◽  
First Principles Calculations ◽  
Fine Grain ◽  
Unit Cells ◽  
Formation Energies

To clarify the origin of a characteristic fine grain structure formed under the high burn-up of the nuclear fuel, the comprehensive first-principles calculations for UO2 containing various types of point defect have been performed by the PAW-GGA+U with lattice relaxation for supercells containing 1, 2 and 8 unit cells of UO2. The electronic structure, the atomic displacement and the defect formation energies of defective systems are obtained, and the effects of supercell size on these properties are discussed. Based on this relatively high precise self-consistent formation energies dataset, thermodynamic properties of various types of point defects in UO2 are further investigated in the framework of the point defects model.

Diffusion Study of Chlorine in SiC by First Principles Calculations

2013 ◽  
Vol 740-742 ◽  
pp. 381-384
Author(s):  
Giovanni Alfieri ◽  
Tsunenobu Kimoto
Keyword(s):  
First Principles ◽  
First Principles Calculations ◽  
Diffusion Study ◽  
P Type ◽  
Formation Energies

Using first-principles calculations, we investigated the migration mechanisms of Cl in cubic SiC. The analysis of the formation energies of several defect configurations (isolated interstitials and complex defects), either reported in the literature or calculated in the present study, revealed that three migration mechanisms are possible: Interstitialcy and two different vacancy-mediated mechanisms (both concerted exchange and second-neighbor hop). Our calculations showed that vacancy-mediated diffusion is more energetically favorable than an intersticialcy one and the values of the diffusivity, for both n-type and p-type SiC were also estimated.

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