Stability and electronic structures of the polar diamond/boron-nitride(001) interface

被引：0
作者：
He, GM [1 ]
Zheng, YM [1 ]
Wang, RZ [1 ]
Li, SP [1 ]
机构：
[1] Xiamen Univ, Dept Phys, Xiamen 361005, Peoples R China
来源：
SOLID STATE COMMUNICATIONS | 2001年 / 118卷 / 06期
关键词：
surfaces and interfaces; heterojunctions; electronic band structure;
D O I：
暂无
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
Structural stability and Electronic structures of polar (001) diamond/cubic-boronitride (c-BN) interface are investigated employing the generalized gradient approximation (GGA) and the first-principles pseudopotential approach. Results for the atomic relaxation at the interface, formation energies, and valence-band offsets are presented for the reconstructed interface with one mixed layer and lateral (1 x 2) and c(2 x 2) arrangements. The valence-band offsets of diamond/c-BN(001) depend strongly on the chemical composition of the interface layer but are less sensitive to the type of atomic arrangement at the interface. The calculated formation energies indicate that the diamond/c-BN(001) heterojunction is thermodynamically unstable. (C) 2001 Elsevier Science Ltd. All rights reserved.
引用
收藏
页码：287 / 290
页数：4
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