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First-Principles Investigation of GaInSe2 Monolayer as a Janus Material
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Xianda XU, Weifeng SUN
Journal of the Chinese Ceramic Society | 2020, 48(4) : 507 - 513
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Journal of the Chinese Ceramic Society | 2020, 48(4): 507-513
First-Principles Investigation of GaInSe2 Monolayer as a Janus Material
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Xianda XU, Weifeng SUN
Affiliations
  • Key Laboratory of Engineering Dielectrics and Its Application, Ministry of Education, Heilongjiang Provincial Key Laboratory of Dielectric Engineering, School of Electrical and Electronic Engineering, Harbin University of Science and Technology, Harbin 150080, China
  • XU Xianda (1994-), male, Master candidate. E-mail:

About Author:

XU Xianda (1994-), male, Master candidate. E-mail:

Published: 2020-04-20 doi: 10.14062/j.issn.0454-5648.20190552
Outline
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The stable GaInSe2 monolayer as a Janus structure with an indirect band-gap was investigated via first-principles electronic structure calculations. The intrinsic correlation between GaInSe2 monolayer and its binary analogues (GaSe and InSe monolayers) was investigated in terms of atomic structure and electronic property. The calculation results of atomic structure and phonon frequency dispersion indicate that GaInSe2 monolayer has a dynamically stable Janus structure with the similar hexagonal geometry as GaSe and InSe monolayers. The electronic band structures show that GaInSe2 monolayer and its binary analogues are all indirect band-gap semiconductors. It is noted from the strained Janus model that work functions and coherent strains of GaSe and InSe constituents essentially determine the electronic structure of GaInSe2 monolayer. GaInSe2 monolayer can be converted into direct band-gap semiconductor when the strain in atomic plane is decreased less than a critical value. Therefore, GaInSe2 monolayer can be applied to 2-dimensional or surface photoelectric materials under the mechanical conditions below the critical strain. Further, the band-edge character and band-gap width can be effectively controlled by modifying the strains in atomic plane of GaInSe2 monolayer, which is of great significance for the potential application in field effect nanotransistors.

two-dimensional Janus structure  /  electronic structure  /  first-principles calculation  /  optoelectronic material
徐贤达, 孙伟峰. 单层Janus材料GaInSe2的电子结构第一原理计算. 硅酸盐学报, 2020 , 48 (4) : 507 -513 . DOI: 10.14062/j.issn.0454-5648.20190552
Xianda XU, Weifeng SUN. First-Principles Investigation of GaInSe2 Monolayer as a Janus Material[J]. Journal of the Chinese Ceramic Society, 2020 , 48 (4) : 507 -513 . DOI: 10.14062/j.issn.0454-5648.20190552
Year 2020 volume 48 Issue 4
28
8
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Article Info
doi: 10.14062/j.issn.0454-5648.20190552
  • Receive Date:2019-08-06
  • Online Date:2026-10-29
  • Published:2020-04-20
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History
  • Received:2019-08-06
  • Revised:2019-09-16
Funding
Affiliations
    Key Laboratory of Engineering Dielectrics and Its Application, Ministry of Education, Heilongjiang Provincial Key Laboratory of Dielectric Engineering, School of Electrical and Electronic Engineering, Harbin University of Science and Technology, Harbin 150080, China

Corresponding:

SUN Weifeng (1977-), male, Ph.D., Associate Professor. E-mail:
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表12种不同金属材料的力学参数
科
Family
属数
Number of
genus
种数
Number of
species
占总种数比例
Percentage of
total species (%)
属
Genus
种数
Number of
species
占总种数比例
Percentage of total
species (%)
鹅膏菌科Amanitaceae 2 11 5.26 鹅膏菌属 Amanita 10 4.78
小菇科 Mycenaceae 2 12 5.74 丝盖伞属 Inocybe 5 2.39
多孔菌科 Polyporaceae 8 14 6.70 蜡蘑属 Laccaria 5 2.39
红菇科 Russulaceae 3 23 11.00 小皮伞属 Marasmius 6 2.87
小菇属 Mycena 11 5.26
光柄菇属 Pluteus 5 2.39
红菇属 Russula 17 8.13
栓菌属 Trametes 5 2.39
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