Size modulation electronic and optical properties of phosphorene nanoribbons: DFT-BOLS approximation.
DFT and BOLS approximations were carried out to study the electronic and optical properties of different sizes of black phosphorus nanoribbons (PNRs) with either zigzag- or armchair-terminated edges. PNRs exhibit a nearly direct bandgap, the size of which is strongly increased because of quantum effects. Meanwhile, the bandgap energies of these two kinds of edge PNRs reveal an excellent size dependency. We reconcile the size-dependence of the bandgap energy shifts for PNRs with respect to stimulated bond relaxation, and quantification of the bond length, the bond strength, and the bond nature index. Our calculations suggest that atomic under-coordination shortens the length and increases the stiffness of the P-P bond, which widens the bandgap.
Key Laboratory of Low-Dimensional Materials and Application Technologies, (Ministry of Education), Hunan Provincial Key Laboratory of Thin Film Materials and Devices, School of Materials Science and Engineering, Xiangtan University, Hunan 411105, China. huangyongli@xtu.edu.cn.
Yonghui
http://orcid.org/0000-0003-4510-1780
Y
Liu
College of Mechanical and Electrical Engineering, Yangtze Normal University, Chongqing 408100, China.
Maolin
M
Bo
Department of Physics, Jishou University, Jishou 416000, Hunan, China.
Xuexian
X
Yang
Key Laboratory of Low-Dimensional Materials and Application Technologies, (Ministry of Education), Hunan Provincial Key Laboratory of Thin Film Materials and Devices, School of Materials Science and Engineering, Xiangtan University, Hunan 411105, China. huangyongli@xtu.edu.cn.
PanPan
P
Zhang
NOVITAS, School of Electrical and Electronic Engineering, Nanyang Technological University, Singapore 639798, Singapore. ecqsun@ntu.edu.sg.
Chang Q
CQ
Sun
Key Laboratory of Low-Dimensional Materials and Application Technologies, (Ministry of Education), Hunan Provincial Key Laboratory of Thin Film Materials and Devices, School of Materials Science and Engineering, Xiangtan University, Hunan 411105, China. huangyongli@xtu.edu.cn.
Yongli
Y
Huang