Electronic properties of B-C-N ternary kagome lattices

被引：7
|
作者：
Sakai, Yuki [1 ,2 ,3 ]
Saito, Susumu [2 ,4 ]
Cohen, Marvin L. [1 ,5 ]
机构：
[1] Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA
[2] Tokyo Inst Technol, Dept Phys, Tokyo 1528551, Japan
[3] Univ Tokyo, Dept Appl Phys, Bunkyo Ku, Tokyo 1138656, Japan
[4] Tokyo Inst Technol, Int Res Ctr Nanosci & Quantum Phys, Tokyo 1528551, Japan
[5] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA
来源：
PHYSICAL REVIEW B | 2015年 / 91卷 / 16期
基金：
日本学术振兴会;
关键词：
HIGH-PRESSURE SYNTHESIS; BORON-NITRIDE; ATOMIC ARRANGEMENT; TOTAL-ENERGY; NANOTUBES; PSEUDOPOTENTIALS; BC2N; INTERFACES; PHASES; LAYERS;
D O I：
10.1103/PhysRevB.91.165434
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
We investigate the electronic properties of boron-carbon-nitrogen (B-C-N) analogues of a recently proposed carbon kagome lattice [Chen et al., Phys. Rev. Lett. 113, 085501 (2014)]. The B-C-N kagome lattices are constructed by replacing the carbon zigzag chains of the carbon kagome lattice with boron nitride zigzag chains. We use calculations of phonon dispersion curves to demonstrate the thermodynamic stabilities of the BCN and BC4N kagome lattices. The B-C-N kagome lattices are wide-band gap semiconductors although the band gaps of the BCN and BC4N kagome lattices are increased and reduced, respectively, compared with the carbon case. The reduction of the band gap is found to be caused by a direct to indirect gap transition in the BC4N kagome lattice.
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页数：6
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