Uniaxial stress influence on lattice, band gap and optical properties of n-type ZnO:first-principles calculations

doi:10.1088/1674-1056/21/1/016803

Abstract The lattice, the band gap and the optical properties of n-type ZnO under uniaxial stress are investigated by first-principles calculations. The results show that the lattice constants change linearly with stress. Band gaps are broadened linearly as the uniaxial compressive stress increases. The change of band gap for n-type ZnO comes mainly from the contribution of stress in the c-axis direction, and the reason for band gap of n-type ZnO changing with stress is also explained. The calculated results of optical properties reveal that the imaginary part of the dielectric function decreases with the increase of uniaxial compressive stress at low energy. However, when the energy is higher than 4.0 eV, the imaginary part of the dielectric function increases with the increase of stress and a blueshift appears. There are two peaks in the absorption spectrum in an energy range of 4.0-13.0 eV. The stress coefficient of the band gap of n-type ZnO is larger than that of pure ZnO, which supplies the theoretical reference value for the modulation of the band gap of doped ZnO.

Keywords: uniaxial stress first-principles optical properties n-type ZnO

Received: 16 May 2011
Revised: 22 August 2011
Accepted manuscript online:

PACS:	68.60.Bs	(Mechanical and acoustical properties)
	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)
	78.20.Ci	(Optical constants (including refractive index, complex dielectric constant, absorption, reflection and transmission coefficients, emissivity))
	71.20.Nr	(Semiconductor compounds)

Fund: Project supported by the National Natural Science Foundation of China (Grant No. 61076098) and the Innovative Foundation for Doctoral Candidate of Jiangsu Province, China (Grant No. CX10B 252Z).

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Yang Ping(杨平), Li Pei(李培), Zhang Li-Qiang(张立强), Wang Xiao-Liang(王晓亮), Wang Huan(王欢), Song Xi-Fu(宋喜福), and Xie Fang-Wei(谢方伟) Uniaxial stress influence on lattice, band gap and optical properties of n-type ZnO:first-principles calculations 2012 Chin. Phys. B 21 016803

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Uniaxial stress influence on lattice, band gap and optical properties of n-type ZnO:first-principles calculations

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