Stability and electronic properties of CuAlO2 (112−0) surfaces

Cheng Lu Jiang; Qi Jun Liu; Fu Sheng Liu; Zheng Tang Liu

doi:10.1016/j.cap.2016.11.024

Stability and electronic properties of CuAlO₂ (112−0) surfaces

Cheng Lu Jiang, Qi Jun Liu, Fu Sheng Liu, Zheng Tang Liu

School of Materials Sience and Engineering

Southwest Jiaotong University

Research output: Contribution to journal › Article › peer-review

13 Scopus citations

Abstract

We have studied the stability and electronic properties of CuAlO₂ (112−0) surfaces using the first-principles calculations. The structural parameters, band structures, surface energies, work functions, densities of states and charge densities of CuAlO₂ (112−0) surfaces have been investigated. The calculated results show that five layers are needed to maintain convergence. After the formation of surfaces, the bandgaps of stable surfaces decrease, the covalency between Cu and O atoms in surfaces increases, and the positive charge layer in the fisrt layer appears.

Original language	English
Pages (from-to)	126-129
Number of pages	4
Journal	Current Applied Physics
Volume	17
Issue number	2
DOIs	https://doi.org/10.1016/j.cap.2016.11.024
State	Published - 1 Feb 2017

Keywords

CuAlO
First-principles calculations
Surface energy
Work function

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10.1016/j.cap.2016.11.024

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title = "Stability and electronic properties of CuAlO2 (112−0) surfaces",

abstract = "We have studied the stability and electronic properties of CuAlO2 (112−0) surfaces using the first-principles calculations. The structural parameters, band structures, surface energies, work functions, densities of states and charge densities of CuAlO2 (112−0) surfaces have been investigated. The calculated results show that five layers are needed to maintain convergence. After the formation of surfaces, the bandgaps of stable surfaces decrease, the covalency between Cu and O atoms in surfaces increases, and the positive charge layer in the fisrt layer appears.",

keywords = "CuAlO, First-principles calculations, Surface energy, Work function",

author = "Jiang, {Cheng Lu} and Liu, {Qi Jun} and Liu, {Fu Sheng} and Liu, {Zheng Tang}",

note = "Publisher Copyright: {\textcopyright} 2016 Elsevier B.V.",

year = "2017",

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doi = "10.1016/j.cap.2016.11.024",

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TY - JOUR

T1 - Stability and electronic properties of CuAlO2 (112−0) surfaces

AU - Jiang, Cheng Lu

AU - Liu, Qi Jun

AU - Liu, Fu Sheng

AU - Liu, Zheng Tang

PY - 2017/2/1

Y1 - 2017/2/1

N2 - We have studied the stability and electronic properties of CuAlO2 (112−0) surfaces using the first-principles calculations. The structural parameters, band structures, surface energies, work functions, densities of states and charge densities of CuAlO2 (112−0) surfaces have been investigated. The calculated results show that five layers are needed to maintain convergence. After the formation of surfaces, the bandgaps of stable surfaces decrease, the covalency between Cu and O atoms in surfaces increases, and the positive charge layer in the fisrt layer appears.

AB - We have studied the stability and electronic properties of CuAlO2 (112−0) surfaces using the first-principles calculations. The structural parameters, band structures, surface energies, work functions, densities of states and charge densities of CuAlO2 (112−0) surfaces have been investigated. The calculated results show that five layers are needed to maintain convergence. After the formation of surfaces, the bandgaps of stable surfaces decrease, the covalency between Cu and O atoms in surfaces increases, and the positive charge layer in the fisrt layer appears.

KW - CuAlO

KW - First-principles calculations

KW - Surface energy

KW - Work function

UR - http://www.scopus.com/inward/record.url?scp=85000819082&partnerID=8YFLogxK

U2 - 10.1016/j.cap.2016.11.024

DO - 10.1016/j.cap.2016.11.024

M3 - 文章

AN - SCOPUS:85000819082

SN - 1567-1739

VL - 17

SP - 126

EP - 129

JO - Current Applied Physics

JF - Current Applied Physics

IS - 2

ER -

Stability and electronic properties of CuAlO₂ (112−0) surfaces

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Keywords

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