TY - JOUR
T1 - Superior mechanical flexibility and strained-engineered direct-indirect band gap transition of green phosphorene
AU - Yang, Guang
AU - Ma, Tianxing
AU - Peng, Xihong
N1 - Funding Information:
This work was supported by the Natural Science Foundation of China (NSFC) (Nos. 11774033 and 11334012). We also acknowledge the computational resources from the Arizona State University Computing Center, the HSCC of Beijing Normal University, and the Special Program for Applied Research on Super Computation of the NSFC-Guangdong Joint Fund (the second phase).
Publisher Copyright:
© 2018 Author(s).
PY - 2018/6/11
Y1 - 2018/6/11
N2 - Most recently, a phosphorus allotrope called green phosphorus has been predicted, which has a direct bandgap up to 2.4 eV, and its single-layer form termed green phosphorene shows high stability. Here, the mechanical properties and the uniaxial strain effect on the electronic band structure of green phosphorene along two perpendicular in-plane directions were investigated. Remarkably, we found that this material can sustain a tensile strain in the armchair direction up to a threshold of 35% which is larger than that of black phosphorene, suggesting that green phosphorene is more puckered. Our calculations also show that the Young's modulus and Poisson's ratio in the zigzag direction are four times larger than those in the armchair direction, which confirms the anisotropy of the material. Furthermore, the uniaxial strain can trigger the direct-indirect bandgap transition for green phosphorene, and the critical strains for the bandgap transition are revealed.
AB - Most recently, a phosphorus allotrope called green phosphorus has been predicted, which has a direct bandgap up to 2.4 eV, and its single-layer form termed green phosphorene shows high stability. Here, the mechanical properties and the uniaxial strain effect on the electronic band structure of green phosphorene along two perpendicular in-plane directions were investigated. Remarkably, we found that this material can sustain a tensile strain in the armchair direction up to a threshold of 35% which is larger than that of black phosphorene, suggesting that green phosphorene is more puckered. Our calculations also show that the Young's modulus and Poisson's ratio in the zigzag direction are four times larger than those in the armchair direction, which confirms the anisotropy of the material. Furthermore, the uniaxial strain can trigger the direct-indirect bandgap transition for green phosphorene, and the critical strains for the bandgap transition are revealed.
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U2 - 10.1063/1.5030389
DO - 10.1063/1.5030389
M3 - Article
AN - SCOPUS:85048681237
SN - 0003-6951
VL - 112
JO - Applied Physics Letters
JF - Applied Physics Letters
IS - 24
M1 - 241904
ER -