Robust and Pristine Topological Dirac Semimetal Phase in Pressured Two-Dimensional Black Phosphorus

Gong, Peng-Lai1,2,3; Deng, Bei1; Huang, Liang-Feng4; Hu, Liang1; Wang, Wei-Chao2,3; Liu, Da-Yong5; Shi, Xing-Qang1; Zeng, Zhi5,6; Zou, Liang-Jian5,6

2017-09-28

10.1021/acs.jpcc.7b08926

Journal of Physical Chemistry C   影响因子和分区

1932-7447

Very recently, in spite of various efforts in searching for twodimensional topological Dirac semimetals (2D TDSMs) in phosphorene, there remains a lack of experimentally efficient way to activate such phase transition and the underlying mechanism for the topological phase acquisition is still controversial. Here, from first-principles calculations in combination with a band-sorting technique based on kp theory, a layer-pressure topological phase diagram is obtained and some of the controversies are clarified. We demonstrate that, compared with tuning by external electric fields, strain or doping by adsorption, hydrostatic pressure can be an experimentally more feasible way to activate the topological phase transition for 2D TDSM acquisition in phosphorene. More importantly, the resultant TDSM state is a pristine phase possessing a single pair of symmetry-protected Dirac cones right at the Fermi level, in startling contrast to the pressured bulk black phosphorus where only a carrier-mixed Dirac state can be obtained. We corroborate that the Dirac points are robust under external perturbation as long, as the glide-plane symmetry preserves. Our findings provide a means to realize 2D pristine TDSM in a more achievable manner, which could be crucial in the realization of controllable TDSM states in phosphorene and related 2D materials.

SCI ; EI

英语

第一 ; 通讯

Special Program for Applied Research on Super Computation of the NSFC-Guangdong Joint Fund (the second phase)[U1501501]

Chemistry ; Science & Technology - Other Topics ; Materials Science

Chemistry, Physical ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary

WOS:000412150500044

AMER CHEMICAL SOC

20174104241253

Calculations ; Electric fields ; Hydrostatic pressure ; Metalloids ; Phase diagrams ; Phosphorus

Liquid Dynamics:631.1.1 ; Electricity: Basic Concepts and Phenomena:701.1 ; Chemical Products Generally:804 ; Mathematics:921 ; Combinatorial Mathematics, Includes Graph Theory, Set Theory:921.4

Web of Science

1.South Univ Sci & Technol China, Dept Phys, Shenzhen 518055, Peoples R China
2.Nankai Univ, Dept Elect, Tianjin 300071, Peoples R China
3.Nankai Univ, Tianjin Key Lab Photoelect Thin Film Device & Tec, Tianjin 300071, Peoples R China
4.Northwestern Univ, Dept Mat Sci & Engn, Evanston, IL 60208 USA
5.Chinese Acad Sci, Key Lab Mat Phys, Inst Solid State Phys, POB 1129, Hefei 230031, Anhui, Peoples R China
6.Univ Sci & Technol China, Hefei 230026, Anhui, Peoples R China

Gong, Peng-Lai,Deng, Bei,Huang, Liang-Feng,et al. Robust and Pristine Topological Dirac Semimetal Phase in Pressured Two-Dimensional Black Phosphorus[J]. Journal of Physical Chemistry C,2017,121(38):20931-20936.

Gong, Peng-Lai.,Deng, Bei.,Huang, Liang-Feng.,Hu, Liang.,Wang, Wei-Chao.,...&Zou, Liang-Jian.(2017).Robust and Pristine Topological Dirac Semimetal Phase in Pressured Two-Dimensional Black Phosphorus.Journal of Physical Chemistry C,121(38),20931-20936.

Gong, Peng-Lai,et al."Robust and Pristine Topological Dirac Semimetal Phase in Pressured Two-Dimensional Black Phosphorus".Journal of Physical Chemistry C 121.38(2017):20931-20936.