Study of structural and electronic properties of (ZnSe ZB) m / (ZnSe WZ) n superlattices based on HSE hybrid functional

Jia Hong Lin; Xiong Tao Yang; Bing Suo Zou; Li Jie Shi

doi:10.1142/S0217984919502695

Study of structural and electronic properties of (ZnSe ZB) m / (ZnSe WZ) n superlattices based on HSE hybrid functional

Jia Hong Lin, Xiong Tao Yang, Bing Suo Zou, Li Jie Shi^*

^*Corresponding author for this work

School of Physics

Beijing Institute of Technology

Research output: Contribution to journal › Article › peer-review

Abstract

Using first-principles method, we studied systematically the structural and electronic properties of ZB/WZ superlattices of ZnSe. The band offsets are calculated by Heyd-Scuseria-Ernzerhof (HSE) hybrid functional which can give a good prediction on the relative band positions. The band alignment at ZB/WZ interface is found to be type-II with holes localized in wurtzite region and electrons in zinc-blende region, which is suitable for optoelectronic and solar energy conversion. The origin of type-II character and the carrier localization are investigated in detail.

Original language	English
Article number	1950269
Journal	Modern Physics Letters B
Volume	33
Issue number	23
DOIs	https://doi.org/10.1142/S0217984919502695
Publication status	Published - 20 Aug 2019

Keywords

HSE hybrid functional
ZnSe films
carrier localization
polytypic superlattice

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10.1142/S0217984919502695

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Lin, J. H., Yang, X. T., Zou, B. S., & Shi, L. J. (2019). Study of structural and electronic properties of (ZnSe ZB) m / (ZnSe WZ) n superlattices based on HSE hybrid functional. Modern Physics Letters B, 33(23), Article 1950269. https://doi.org/10.1142/S0217984919502695

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abstract = "Using first-principles method, we studied systematically the structural and electronic properties of ZB/WZ superlattices of ZnSe. The band offsets are calculated by Heyd-Scuseria-Ernzerhof (HSE) hybrid functional which can give a good prediction on the relative band positions. The band alignment at ZB/WZ interface is found to be type-II with holes localized in wurtzite region and electrons in zinc-blende region, which is suitable for optoelectronic and solar energy conversion. The origin of type-II character and the carrier localization are investigated in detail.",

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AU - Yang, Xiong Tao

AU - Zou, Bing Suo

AU - Shi, Li Jie

PY - 2019/8/20

Y1 - 2019/8/20

N2 - Using first-principles method, we studied systematically the structural and electronic properties of ZB/WZ superlattices of ZnSe. The band offsets are calculated by Heyd-Scuseria-Ernzerhof (HSE) hybrid functional which can give a good prediction on the relative band positions. The band alignment at ZB/WZ interface is found to be type-II with holes localized in wurtzite region and electrons in zinc-blende region, which is suitable for optoelectronic and solar energy conversion. The origin of type-II character and the carrier localization are investigated in detail.

AB - Using first-principles method, we studied systematically the structural and electronic properties of ZB/WZ superlattices of ZnSe. The band offsets are calculated by Heyd-Scuseria-Ernzerhof (HSE) hybrid functional which can give a good prediction on the relative band positions. The band alignment at ZB/WZ interface is found to be type-II with holes localized in wurtzite region and electrons in zinc-blende region, which is suitable for optoelectronic and solar energy conversion. The origin of type-II character and the carrier localization are investigated in detail.

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KW - ZnSe films

KW - carrier localization

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Study of structural and electronic properties of (ZnSe ZB) m / (ZnSe WZ) n superlattices based on HSE hybrid functional

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Keywords

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