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

Journal Article · Fri Mar 07 04:00:00 EST 2014 · Journal of Applied Physics

DOI:https://doi.org/10.1063/1.4867515· OSTI ID:22277946

Liu, Jian ^[1]; Li, Xi-Bo; Zhang, Hui; Yin, Wen-Jin; Liu, Li-Min ^[2]; Zhang, Hai-Bin ^[3]; Peng, Ping ^[1]

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1. School of Materials Science and Engineering, Hunan University, Changsha, Hunan 410082 (China)
2. Beijing Computational Science Research Center, Beijing 100084 (China)
3. China Academy of Engineering Physics, Mianyang 621900 (China)

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.

• OSTI ID: 22277946
• Journal Information: Journal of Applied Physics, Journal Name: Journal of Applied Physics Journal Issue: 9 Vol. 115; ISSN JAPIAU; ISSN 0021-8979
• Country of Publication: United States
• Language: English

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
ABSORPTION
ABSORPTION SPECTRA
DENSITY FUNCTIONAL METHOD
ELECTRONIC STRUCTURE
NANOSTRUCTURES
OPTICAL PROPERTIES
PHOTOCATALYSIS
PHOTOVOLTAIC EFFECT
SCANDIUM NITRIDES
SEMICONDUCTOR MATERIALS
TETRAGONAL LATTICES
YTTRIUM NITRIDES