Prediction of nodal-line semimetals in two-dimensional black phosphorous films

Xiaojuan Liu,Yue Li,Hairui Bao,Zhongqin Yang

doi:10.1038/s41598-020-78451-7

Xiaojuan Liu, Yue Li + Show 2 more

Open Access

https://doi.org/10.1038/s41598-020-78451-7

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Abstract

Semimetals are a new kind of quantum materials, in which the conduction and valence bands cross each other near the Fermi level. Based on density-functional theory calculations and symmetry analysis, we propose nodal-line semimetals in layered stacked black phosphorus (BP) films which are designed to have a mirror symmetry lying in the BP layer plane and thus rendering them different from the BP film systems previously studied. A closed nodal-line degenerate band can appear around the Fermi level in the BP films after a biaxial compressive strain is applied. The calculated Z2 number of Z2 = − 1 indicates the robustness of the nodal-line semimetals obtained in the BP films, protected by the in-plane mirror symmetry. Intriguingly, with the increase of the film thickness, a smaller biaxial compressive strain is required to produce the nodal-line semimetals, more accessible in experiments. Our results provide a promising route to carrying out the nodal-line semimetals based on various two-dimensional materials.

Highlights

Semimetals are a new kind of quantum materials, in which the conduction and valence bands cross each other near the Fermi level
For a bilayer black phosphorus (BP) built with a mirror symmetry, an elliptic closed nodal-line degenerate band is found being located around the Fermi level ( EF) if a
We focus on N-layer BP films (N = 2, 4, 6) to produce the 2D nodal-line semimetals (NLSs)

Summary

Introduction

Semimetals are a new kind of quantum materials, in which the conduction and valence bands cross each other near the Fermi level. Based on density-functional theory calculations and symmetry analysis, we propose nodal-line semimetals in layered stacked black phosphorus (BP) films which are designed to have a mirror symmetry lying in the BP layer plane and rendering them different from the BP film systems previously studied. A closed nodal-line degenerate band can appear around the Fermi level in the BP films after a biaxial compressive strain is applied. The calculated Z2 number of Z2 = − 1 indicates the robustness of the nodal-line semimetals obtained in the BP films, protected by the in-plane mirror symmetry. With the increase of the film thickness, a smaller biaxial compressive strain is required to produce the nodal-line semimetals, more accessible in experiments. In this work, based on density function theory (DFT) calculations and symmetry analysis, we obtain NLSs in 2D layered BP ultrathin films with different thickness for the first time.

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