OPTICAL-PROPERTIES OF BETA-C3N4 AND ITS PRESSURE-DEPENDENCE

被引：54
|
作者：
YAO, HY
CHING, WY
机构：
[1] Department of Physics, University of Missouri-Kansas City, Kansas City
来源：
PHYSICAL REVIEW B | 1994年 / 50卷 / 15期
关键词：
D O I：
10.1103/PhysRevB.50.11231
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
The electronic and the optical properties of beta-C3N4 are studied by means of first-principles local-density calculations. The structural properties obtained via total-energy calculations are in good agreement with the results of Liu and Cohen [Phys. Rev. B 41, 10 727 (1990)]. The frequency-dependent optical properties are calculated after an approximate self-energy correction scheme is applied to the energy spectrum. It is found that the band gap in beta-C3N4 increases linearly with pressure. The absorption spectrum shows two major peaks at 7.9 and 13.9 eV with a static dielectric constant of 3.2 predicted.
引用
收藏
页码：11231 / 11234
页数：4
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