Electronic structures and optical properties of two-dimensional ScN and YN nanosheets

Two-dimensional (2D) materials exhibit different electronic properties than their bulk materials. Here, we present a systematic study of 2D tetragonal materials of ScN and YN using density functional theory calculations. Several thermodynamically stable 2D tetragonal structures were determined, and...

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Bibliographic Details
Published in:Journal of applied physics 2014-03, Vol.115 (9)
Main Authors: Liu, Jian, Li, Xi-Bo, Zhang, Hui, Yin, Wen-Jin, Zhang, Hai-Bin, Peng, Ping, Liu, Li-Min
Format: Article
Language:English
Subjects:
ABSORPTION
ABSORPTION SPECTRA
Applied physics
CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
DENSITY FUNCTIONAL METHOD
Density functional theory
Electromagnetic absorption
ELECTRONIC STRUCTURE
Energy gap
Mathematical analysis
Nanosheets
NANOSTRUCTURES
OPTICAL PROPERTIES
PHOTOCATALYSIS
Photovoltaic cells
PHOTOVOLTAIC EFFECT
SCANDIUM NITRIDES
SEMICONDUCTOR MATERIALS
Semiconductors
Solar cells
TETRAGONAL LATTICES
YTTRIUM NITRIDES
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Summary:Two-dimensional (2D) materials exhibit different electronic properties than their bulk materials. Here, we present a systematic study of 2D tetragonal materials of ScN and YN using density functional theory calculations. Several thermodynamically stable 2D tetragonal structures were determined, and such novel tetragonal structures have good electronic and optical properties. Both bulk ScN and YN are indirect band gap semiconductors while the electronic structures of 2D ScN and YN are indirect gap semiconductors, with band gaps of 0.62–2.21 eV. The calculated optical spectra suggest that 2D tetragonal ScN and YN nanosheets have high visible light absorption efficiency. These electronic properties indicate that 2D ScN and YN have great potential for applications in photovoltaics and photocatalysis.
ISSN:0021-8979
1089-7550
DOI:10.1063/1.4867515