Dirac states from px,y orbitals in the buckled honeycomb structures: A tight-binding model and first-principles combined study

doi:10.1088/1674-1056/27/8/087101

中国物理B ›› 2018, Vol. 27 ›› Issue (8): 87101-087101.doi: 10.1088/1674-1056/27/8/087101

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇下一篇

Dirac states from p_x,y orbitals in the buckled honeycomb structures: A tight-binding model and first-principles combined study

Shi-Ru Song(宋士儒), Ji-Hui Yang(杨吉辉), Shi-Xuan Du(杜世萱), Hong-Jun Gao(高鸿钧), Boris I Yakobson

1 Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China;
2 School of Physical Sciences, University of Chinese Academy of Sciences, Beijing 100190, China;
3 Department of Materials Science and Nanoengineering, Rice University, Houston, Texas 77005, USA

收稿日期:2018-04-09 修回日期:2018-04-19 出版日期:2018-08-05 发布日期:2018-08-05
通讯作者: Ji-Hui Yang, Shi-Xuan Du E-mail:ji-hui.yang@rice.edu;sxdu@iphy.ac.cn
基金资助:
Project supported by the National Key Research and Development Projects of China (Grant No. 2016YFA0202300), the National Natural Science Foundation of China (Grant No. 61390501), the Science Fund from the Chinese Academy of Sciences (Grant No. XDPB0601), and the US Army Research Office.

Dirac states from p_x,y orbitals in the buckled honeycomb structures: A tight-binding model and first-principles combined study

Shi-Ru Song(宋士儒)^1,2, Ji-Hui Yang(杨吉辉)³, Shi-Xuan Du(杜世萱)^1,2, Hong-Jun Gao(高鸿钧)^1,2, Boris I Yakobson³

1 Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China;
2 School of Physical Sciences, University of Chinese Academy of Sciences, Beijing 100190, China;
3 Department of Materials Science and Nanoengineering, Rice University, Houston, Texas 77005, USA

Received:2018-04-09 Revised:2018-04-19 Online:2018-08-05 Published:2018-08-05
Contact: Ji-Hui Yang, Shi-Xuan Du E-mail:ji-hui.yang@rice.edu;sxdu@iphy.ac.cn
Supported by:
Project supported by the National Key Research and Development Projects of China (Grant No. 2016YFA0202300), the National Natural Science Foundation of China (Grant No. 61390501), the Science Fund from the Chinese Academy of Sciences (Grant No. XDPB0601), and the US Army Research Office.

摘要/Abstract

摘要：

Dirac states composed of p_x,y orbitals have been reported in many two-dimensional (2D) systems with honeycomb lattices recently. Their potential importance has aroused strong interest in a comprehensive understanding of such states. Here, we construct a four-band tight-binding model for the p_x,y-orbital Dirac states considering both the nearest neighbor hopping interactions and the lattice-buckling effect. We find that p_x,y-orbital Dirac states are accompanied with two additional narrow bands that are flat in the limit of vanishing π bonding, which is in agreement with previous studies. Most importantly, we analytically obtain the linear dispersion relationship between energy and momentum vector near the Dirac cone. We find that the Fermi velocity is determined not only by the hopping through π bonding but also by the hopping through σ bonding of p_x,y orbitals, which is in contrast to the case of p_z-orbital Dirac states. Consequently, p_x,y-orbital Dirac states offer more flexible engineering, with the Fermi velocity being more sensitive to the changes of lattice constants and buckling angles, if strain is exerted. We further validate our tight-binding scheme by direct first-principles calculations of model-materials including hydrogenated monolayer Bi and Sb honeycomb lattices. Our work provides a more in-depth understanding of p_x,y-orbital Dirac states in honeycomb lattices, which is useful for the applications of this family of materials in nanoelectronics.

关键词: tight-binding, density functional theory, p_x,y-orbitals, buckled honeycomb structures

Abstract:

Key words: tight-binding, density functional theory, p_x,y-orbitals, buckled honeycomb structures

中图分类号: (Density functional theory, local density approximation, gradient and other corrections)

71.15.Mb

71.20.-b (Electron density of states and band structure of crystalline solids) 71.23.An (Theories and models; localized states)

宋士儒, 杨吉辉, 杜世萱, 高鸿钧, Boris I Yakobson. Dirac states from p_x,y orbitals in the buckled honeycomb structures: A tight-binding model and first-principles combined study[J]. 中国物理B, 2018, 27(8): 87101-087101.

Shi-Ru Song(宋士儒), Ji-Hui Yang(杨吉辉), Shi-Xuan Du(杜世萱), Hong-Jun Gao(高鸿钧), Boris I Yakobson. Dirac states from p_x,y orbitals in the buckled honeycomb structures: A tight-binding model and first-principles combined study[J]. Chin. Phys. B, 2018, 27(8): 87101-087101.

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Dirac states from p_x,y orbitals in the buckled honeycomb structures: A tight-binding model and first-principles combined study

Dirac states from p_x,y orbitals in the buckled honeycomb structures: A tight-binding model and first-principles combined study

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