ELECTRONIC BAND-STRUCTURE OF GRAPHITE-BORON NITRIDE ALLOYS

被引：18
|
作者：
LAFEMINA, JP
机构：
[1] Richland, WA 99352
来源：
JOURNAL OF PHYSICAL CHEMISTRY | 1990年 / 94卷 / 10期
关键词：
D O I：
10.1021/j100373a087
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
Extended-HuŒckel crystal orbital band calculations, frontier crystal orbital analysis, and degenerate-level perturbation theory are used to explore the electronic structure of several graphite-boron nitride alloys: BC3, C3N, BC2N, and their structural isomers. These materials are treated as two-dimensional solids, and the effect of crystal relaxation on the bandgap is considered. Similarities and differences between the band diagrams of these structurally similar materials are discussed and understood in a simple crystal orbital framework. © 1990 American Chemical Society.
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页码：4346 / 4351
页数：6
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