NDLI: Structural, elastic, electronic, and optical properties of the tricycle-like phosphorene

Content Provider	Royal Society of Chemistry (RSC)
Author	Wu, Zhi-Feng Zhang, Yang Gao, Peng-Fei Zhang, Er-Hu Zhang, Sheng-Li Fang, Dang-Qi
Copyright Year	2017
Abstract	Phosphorene exhibits great potential applications in nanoelectronics due to its relatively large and direct band gap and good charge carrier mobility, and thus has attracted extensive attentions over the past few years. In this study, a novel hybrid phosphorene with a tricycle-like bulge is proposed using density functional theory calculations. Herein, structural stability, elastic, electronic, and optical properties have been addressed. It is found that all the hybrid phosphorenes are stable, and their cohesive energies are very close to that of black phosphorene monolayer. Due to the tricycle-like bulge, these hybrid layers are much softer than the black phosphorene. Their electronic band structures show that they are semiconductors with a robust indirect band gap, and their band gaps are strongly dependent on the sizes. Spatial charge distribution to the valence band maximum and the conduction band minimum is analyzed to explore the origin of the indirect band gap features. By calculating the complex dielectric function, optical properties have been discussed. Our results suggest that the hybrid phosphorenes with well structural stability, robust indirect band gaps, flexible property, and good optical absorption hold great promise for applications in the field of visible light harvesting and flexible nanoelectronic devices.
Starting Page	2245
Ending Page	2251
Page Count	7
File Format	HTM / HTML PDF
ISSN	14639076
Volume Number	19
Issue Number	3
Journal	Physical Chemistry Chemical Physics
DOI	10.1039/c6cp07575d
Language	English
Publisher	Royal Society of Chemistry
Access Restriction	Open
Subject Keyword	Charge carrier Valence and conduction bands Density functional theory Band gap Permittivity Nanoelectronics
Content Type	Text
Resource Type	Article
Subject	Physics and Astronomy Physical and Theoretical Chemistry

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