Optical properties of tetrahedral amorphous carbon nitride

被引：2

作者：

Valladares, AA

Valladares, RM

Valladares, A

McNelis, MA

机构：

[1] Natl Autonomous Univ Mexico, Inst Invest Mat, Mexico City 04510, DF, Mexico

[2] Natl Autonomous Univ Mexico, Fac Ciencias, Dept Fis, Mexico City 04510, DF, Mexico

[3] Univ Oxford, Dept Mat, Mat Modelling Lab, Oxford OX1 3PH, England

来源：

SYNTHETIC METALS | 1999年 / 103卷 / 1-3期

关键词：

amorphous semiconductors; clusters; tetrahedral carbon; ab initio density functional calculations;

D O I：

10.1016/S0379-6779(98)00684-5

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

we calculated the optical properties of three amorphous tetrahedral carbon-based clusters of the type a - C21-iNiH28 with 6-atom boat-type rings. The 28 hydrogens passivate the outermost dangling bonds and i is 0, 1 or 4. The theoretical DFT-LDA based method used minimizes the energy of the clusters and provides the energy spectrum and the optical transitions for the minimum energy structures. The optical absorption spectrum is analyzed for each cluster and is consistent with previous results obtained by the authors for the behaviour of the energy gap.

引用

页码：2572 / 2573

页数：2

共 11 条

[1] ANALYTIC ENERGY DERIVATIVES IN THE NUMERICAL LOCAL-DENSITY-FUNCTIONAL APPROACH [J].