Anomalous energy-gap behaviour of armchair BC3 ribbons due to enhanced π-conjugation

被引：9

作者：

Dutta, Sudipta ^{[1
]}

Wakabayashi, Katsunori ^{[1
]}

机构：

[1] Natl Inst Mat Sci, Int Ctr Mat Nanoarchitechton WPI MANA, Tsukuba, Ibaraki 3050044, Japan

来源：

JOURNAL OF MATERIALS CHEMISTRY | 2012年 / 22卷 / 39期

关键词：

ELECTRONIC-PROPERTIES; EDGE STATES; SPIN; NANOSHEETS; CHARGE;

D O I：

10.1039/c2jm34881k

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：

The effect of edge passivation on armchair BC3 ribbons is studied by first-principles calculations. The removal of passivating hydrogen from the edge boron atoms provides higher stability and makes the narrower ribbons metallic due to the enhanced pi-conjugation along the edge. However, an increase in the ribbon width results in an unprecedented metal-to-semiconductor transition.

引用

页码：20881 / 20884

页数：4

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