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

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.",

keywords = "HSE hybrid functional, ZnSe films, carrier localization, polytypic superlattice",

author = "Lin, {Jia Hong} and Yang, {Xiong Tao} and Zou, {Bing Suo} and Shi, {Li Jie}",

note = "Publisher Copyright: {\textcopyright} 2019 World Scientific Publishing Company.",

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doi = "10.1142/S0217984919502695",

language = "English",

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T1 - Study of structural and electronic properties of (ZnSe ZB) m / (ZnSe WZ) n superlattices based on HSE hybrid functional

AU - Lin, Jia Hong

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.

KW - HSE hybrid functional

KW - ZnSe films

KW - carrier localization

KW - polytypic superlattice

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JO - Modern Physics Letters B

JF - Modern Physics Letters B

IS - 23

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ER -

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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