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

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.

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An effective and efficient approach to p-type AlN by Be2:O codoping from first-principles calculations

Modern Physics Letters B ◽

10.1142/s0217984916502572 ◽

2016 ◽

Vol 30 (20) ◽

pp. 1650257

Author(s):

Meng Zhao ◽

Wenjun Wang ◽

Jun Wang ◽

Junwei Yang ◽

Weijie Hu ◽

...

Keyword(s):

First Principles ◽

Ionization Energy ◽

Hole Concentration ◽

Valence Band Maximum ◽

First Principles Calculations ◽

Mutual Compensation ◽

Efficient Approach ◽

P Type ◽

Codoping Method

Various Be:O-codoped AlN crystals have been investigated via first-principles calculations to evaluate the role of the different combinations in effectively and efficiently inducing p-type carriers. It is found that the O atom is favored to bond with two Be atoms. The formed Be2:O complexes decrease the acceptor ionization energy to 0.11 eV, which is 0.16 eV lower than that of an isolated Be in AlN, implying that the hole concentration could probably be increased by 2–3 orders of magnitude. The electronic structure of Be2:O-codoped AlN shows that the lower ionization energy can be attributed to the interaction between Be and O. The Be–O complexes, despite failing to induce p-type carriers for the mutual compensation of Be and O, introduce new occupied states on the valence-band maximum (VBM) and hence the energy needed for the transition of electrons to the acceptor level is reduced. Thus, the Be2:O codoping method is expected to be an effective and efficient approach to realizing p-type AlN.

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

Physical Chemistry Chemical Physics ◽

10.1039/c9cp90308a ◽

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.

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

Physical Chemistry Chemical Physics ◽

10.1039/c9cp05019a ◽

2020 ◽

Vol 22 (1) ◽

pp. 20-27 ◽

Cited By ~ 2

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.

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

Physical Chemistry Chemical Physics ◽

10.1039/c5cp02434j ◽

2015 ◽

Vol 17 (26) ◽

pp. 16705-16708 ◽

Cited By ~ 13

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.

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Low-Resistivity p-Type Doping in Wurtzite ZnS Using Codoping Method

Advances in Condensed Matter Physics ◽

10.1155/2013/739078 ◽

2013 ◽

Vol 2013 ◽

pp. 1-4 ◽

Cited By ~ 2

Author(s):

Deng-Feng Li ◽

Min Luo ◽

Bo-Lin Li ◽

Cheng-Bing Wu ◽

Bo Deng ◽

...

Keyword(s):

Carrier Concentration ◽

First Principles ◽

Ionization Energy ◽

Formation Energy ◽

First Principles Calculations ◽

High Carrier Concentration ◽

Low Resistivity ◽

High Carrier ◽

P Type ◽

Codoping Method

By using first principles calculations, we propose a codoping method of using acceptors and donors simultaneously to realize low-resistivity and high carrier concentration p-type ZnS with wurtzite structure. The ionization energy of singleNScan be lowered by introducing theIIIZn-NS(III = Al, Ga, In) passivation system. Codoping method in ZnS (2N, III) has lower formation energy comparing with single doping of N since III elements act as reactive codopants.

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

Modern Physics Letters B ◽

10.1142/s0217984914500080 ◽

2014 ◽

Vol 28 (02) ◽

pp. 1450008 ◽

Cited By ~ 1

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.

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

Physical Chemistry Chemical Physics ◽

10.1039/d1cp02794h ◽

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,...

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

Canadian Journal of Physics ◽

10.1139/p10-095 ◽

2010 ◽

Vol 88 (12) ◽

pp. 927-932 ◽

Cited By ~ 16

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.

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Core properties and the role of screw dislocations in the bulk n-type conductivity in InN

Physical Chemistry Chemical Physics ◽

10.1039/c9cp02062d ◽

2019 ◽

Vol 21 (28) ◽

pp. 15767-15778

Author(s):

Imad Belabbas ◽

Laurent Pizzagalli ◽

Joseph Kioseoglou ◽

Jun Chen

Keyword(s):

Density Functional Theory ◽

First Principles ◽

Density Functional ◽

Indium Nitride ◽

First Principles Calculations ◽

Functional Theory ◽

Screw Dislocations ◽

Type Conductivity

First principles calculations, based on density functional theory, have been carried out to investigate the role of screw dislocations in the bulk n-type conductivity which is usually observed in indium nitride.

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First-Principles Calculations for Electronic Structures of Flourine-Doped ZnO

Advanced Materials Research ◽

10.4028/www.scientific.net/amr.295-297.1319 ◽

2011 ◽

Vol 295-297 ◽

pp. 1319-1321

Author(s):

Qi Xin Wan ◽

Lan Li Chen ◽

Zhi Hua Xiong ◽

Dong Mei Li

Keyword(s):

Valence Band ◽

First Principles ◽

Electronic Structures ◽

Formation Energy ◽

First Principles Calculations ◽

Doped Zno ◽

P Type

The formation energy and electronic structures of Fluorine-doped ZnO have been calculated by the first principles. The calculated results show that Fi, which is easier to form under O-rich conditions, is helpful to achieve p-type ZnO. The main contribution of accept level are the hybridization between F(2p)，O (2p) and Zn(3d) states which are near the top of the valence band.

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