Effect of interface distance on the electronic properties and optical properties of GaAs/BN novel two-dimensional materials: First-principle calculation

被引：6

作者：

Li, Xiaolong ^{[1
,2
]}

Cao, Hanxing ^{[1
,2
]}

Guo, Yanxin ^{[1
,2
]}

Zhou, Xiaolong ^{[1
,2
]}

Yu, Jie ^{[1
,2
]}

机构：

[1] Kunming Univ Sci & Technol, Dept Mat Sci & Engn, Kunming 650093, Yunnan, Peoples R China

[2] Kunming Univ Sci & Technol, Key Lab Adv Mat Yunnan Prov, Key Lab Adv Mat Nonferrous & Precious Rare Met, Minist Educ, Kunming 650093, Yunnan, Peoples R China

来源：

MATERIALS CHEMISTRY AND PHYSICS | 2020年 / 242卷

基金：

中国国家自然科学基金;

关键词：

GaAs/BN heterostructure; Electronic properties; Optical properties; First-principle; TOTAL-ENERGY CALCULATIONS; AB-INITIO; HYBRID GRAPHENE; GERMANENE; PHASE;

D O I：

10.1016/j.matchemphys.2019.122554

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The effect of different distances on the electronic and optical properties of GaAs/BN heterostructure is investigated by using first-principles calculations based on the density functional theory. Our results show that the distance of 3.0 angstrom is the most stable structure of GaAs/BN heterostructure. It had smaller band gap as compare with other GaAs/BN pattern with different interlayer distances (h2.6, h2.8, h3.2, h3.4, h3.6 and h3.8). In addition, we find that the electronic properties of GaAs/BN heterostructure can be altered by tuning the interface distance, strain and electric field strength. The absorption coefficient, conductivity and loss spectroscopy of GaAs/BN heterostructure show a strong peak in the ultraviolet light region, demonstrating that GaAs/BN has evident enhancement under the ultraviolet light region and outstanding ultraviolet absorption capability. The present work may provide a novel material that has potential application in nanodevices.

引用

页数：7

共 43 条

[1]

[Anonymous], J APPL PHYS

[2]

[Anonymous], ADV MAT

[3]

[Anonymous], J MAT CHEM C

[4]

[Anonymous], APPL PHYS LETT

[5]

[Anonymous], APS MARCH M APS MARC

[6]

[Anonymous], 2015, APPL PHYS LETT

[7] Two- and One-Dimensional Honeycomb Structures of Silicon and Germanium [J].

Cahangirov, S. ;

Topsakal, M. ;

Akturk, E. ;

Sahin, H. ;

Ciraci, S. .

PHYSICAL REVIEW LETTERS, 2009, 102 (23)

[8] Tinene: a two-dimensional Dirac material with a 72 meV band gap [J].

Cai, Bo ;

Zhang, Shengli ;

Hu, Ziyu ;

Hu, Yonghong ;

Zou, Yousheng ;

Zeng, Haibo .

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2015, 17 (19) :12634-12638

[9] Electronic Properties of Phosphorene/Graphene and Phosphorene/Hexagonal Boron Nitride Heterostructures [J].

Cai, Yongqing ;

Zhang, Gang ;

Zhang, Yong-Wei .

JOURNAL OF PHYSICAL CHEMISTRY C, 2015, 119 (24) :13929-13936

[10] Tunable electronic properties and optical properties of novel stanene/ZnO heterostructure: First-principles calculation [J].

Cao, Hanxing ;

Zhou, Zhaobo ;

Zhou, Xiaolong ;

Cao, Jianchun .

COMPUTATIONAL MATERIALS SCIENCE, 2017, 139 :179-184

← 1 2 3 4 5 →