Electronic and optical properties of superhard C-N materials: a first-principles study

被引：4

作者：

Zhao, Ze-Cheng ^{[1
]}

Yang, Chuan-Lu ^{[1
]}

Wang, Mei-Shan ^{[1
]}

Ma, Xiao-Guang ^{[1
]}

Zhan, Li-Bo ^{[2
]}

机构：

[1] Ludong Univ, Sch Phys & Optoelect Engn, Yantai 264025, Peoples R China

[2] Binzhou Med Univ, Basic Med Coll, Yantai 264003, Peoples R China

来源：

JOURNAL OF COMPUTATIONAL ELECTRONICS | 2017年 / 16卷 / 02期

基金：

美国国家科学基金会;

关键词：

Semiconductors; Optical materials; Dielectric properties; Electronic structure; CARBON NITRIDES; AB-INITIO; HARDNESS; ION; BETA-C3N4; DIAMOND; SOLIDS; PHASE; C3N4;

D O I：

10.1007/s10825-017-0959-x

中图分类号：

TM [电工技术]; TN [电子技术、通信技术];

学科分类号：

0808 ; 0809 ;

摘要：

The geometrical, electronic, and optical properties of 11 superhard C-N structures were investigated using density functional theory. The lattice parameters and energy bandgaps were calculated and compared with theoretical reports in literature. The absorption, reflectivity, refractivity, and conductivity were predicted and analyzed. It was found that only the Im2-CN2 structure exhibits obvious absorption in the infrared and visible light range, whereas the other structures show no obvious absorption with small reflectivity but large refractivity in this range, indicating that these superhard C-N materials could be used for light harvesting, wear resistance, antireflection, or transparency applications depending on their structure. The various characteristics of the optical properties are explored based on the density of states ( DOS) and partial DOS.

引用

页码：262 / 271

页数：10

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