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^*

^*此作品的通讯作者

物理学院

Beijing Institute of Technology

科研成果: 期刊稿件 › 文章 › 同行评审

摘要

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.

源语言	英语
文章编号	1950269
期刊	Modern Physics Letters B
卷	33
期	23
DOI	https://doi.org/10.1142/S0217984919502695
出版状态	已出版 - 20 8月 2019

访问文件

10.1142/S0217984919502695

其它文件与链接

链接到 Scopus 的出版物

引用此

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), 文章 1950269. https://doi.org/10.1142/S0217984919502695

@article{d629f7dde2c84b48828f9aaa69a243eb,

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.",

year = "2019",

month = aug,

day = "20",

doi = "10.1142/S0217984919502695",

language = "English",

volume = "33",

journal = "Modern Physics Letters B",

issn = "0217-9849",

publisher = "World Scientific",

number = "23",

}

TY - JOUR

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

UR - http://www.scopus.com/inward/record.url?scp=85071060252&partnerID=8YFLogxK

U2 - 10.1142/S0217984919502695

DO - 10.1142/S0217984919502695

M3 - Article

AN - SCOPUS:85071060252

SN - 0217-9849

VL - 33

JO - Modern Physics Letters B

JF - Modern Physics Letters B

IS - 23

M1 - 1950269

ER -

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

摘要

访问文件

其它文件与链接

指纹

引用此