Ab initio calculations of the structural, elastic, electronic and optical properties of Cu3N as well as Cu3NLa and Cu3NCe compounds

被引：10

作者：

Wu, Zhenli ^{[1
]}

Chen, Huangyu ^{[2
]}

Gao, Ning ^{[2
]}

Zhang, Enhui ^{[2
]}

Yang, Jianping ^{[3
]}

Yang, Tao ^{[2
]}

Li, Xing'ao ^{[2
]}

Huang, Wei ^{[2
]}

机构：

[1] Nanjing Univ Posts & Telecommun, Sch Optoelect Engn SOEE, Nanjing 210046, Jiangsu, Peoples R China

[2] Nanjing Univ Posts & Telecommun, Sch Mat Sci & Engn, Inst Adv Mat, Key Lab Organ Elect & Informat Displays, Nanjing 210046, Jiangsu, Peoples R China

[3] Nanjing Univ Posts & Telecommun, Sch Sci, Nanjing 210046, Jiangsu, Peoples R China

来源：

COMPUTATIONAL MATERIALS SCIENCE | 2014年 / 95卷

基金：

中国国家自然科学基金;

关键词：

Ab initio; Cu3N; Cu3NLa; Cu3NCe; Optical and elastic properties; COPPER NITRIDE FILMS; 1ST PRINCIPLES; GAN;

D O I：

10.1016/j.commatsci.2014.07.035

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

In this work, accurate ab initio total-energy calculations were performed using the full-potential linearized augmented plane-wave (FP-LAPW) method to investigate the equilibrium structural, electronic, elastic and optical properties of doped and pristine Cu3N. The lattice parameters of Cu3NLa (4.299 angstrom) and Cu3NCe (4.246 angstrom) were found to be larger than that of Cu3N (3.834 angstrom), indicating that the doped Cu3N was transformed from a semiconductor into a conductor. The results for the elastic constants revealed that Cu3N, Cu3NLa and Cu3NCe all possess stable mechanical properties, suggesting that they are promising candidates for electronic and optical device applications. (C) 2014 Elsevier B.V. All rights reserved.

引用

页码：221 / 227

页数：7

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