Strain-Tunable Electronic Properties and Band Alignments in GaTe/C2N Heterostructure: a First-Principles Calculation
Abstract Recently, GaTe and C2N monolayers have been successfully synthesized and show fascinating electronic and optical properties. Such hybrid of GaTe with C2N may induce new novel physical properties. In this work, we perform ab initio simulations on the structural, electronic, and optical prope...
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| Format: | Article |
| Language: | English |
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SpringerOpen
2018-09-01
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| Series: | Nanoscale Research Letters |
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| Online Access: | http://link.springer.com/article/10.1186/s11671-018-2708-x |
| _version_ | 1797712075046256640 |
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| author | Xiao-Huan Li Bao-Ji Wang Xiao-Lin Cai Wei-Yang Yu Ying-Ying Zhu Feng-Yun Li Rui-Xia Fan Yan-Song Zhang San-Huang Ke |
| author_facet | Xiao-Huan Li Bao-Ji Wang Xiao-Lin Cai Wei-Yang Yu Ying-Ying Zhu Feng-Yun Li Rui-Xia Fan Yan-Song Zhang San-Huang Ke |
| author_sort | Xiao-Huan Li |
| collection | DOAJ |
| description | Abstract Recently, GaTe and C2N monolayers have been successfully synthesized and show fascinating electronic and optical properties. Such hybrid of GaTe with C2N may induce new novel physical properties. In this work, we perform ab initio simulations on the structural, electronic, and optical properties of the GaTe/C2N van der Waals (vdW) heterostructure. Our calculations show that the GaTe/C2N vdW heterostructure is an indirect-gap semiconductor with type-II band alignment, facilitating an effective separation of photogenerated carriers. Intriguingly, it also presents enhanced visible-UV light absorption compared to its components and can be tailored to be a good photocatalyst for water splitting at certain pH by applying vertical strains. Further, we explore specifically the adsorption and decomposition of water molecules on the surface of C2N layer in the heterostructure and the subsequent formation of hydrogen, which reveals the mechanism of photocatalytic hydrogen production on the 2D GaTe/C2N heterostructure. Moreover, it is found that in-plane biaxial strains can induce indirect-direct-indirect, semiconductor-metal, and type II to type I or type III transitions. These interesting results make the GaTe/C2N vdW heterostructure a promising candidate for applications in next generation of multifunctional optoelectronic devices. |
| first_indexed | 2024-03-12T07:16:26Z |
| format | Article |
| id | doaj.art-a895cc42e76b4064b55290150b94c7f7 |
| institution | Directory Open Access Journal |
| issn | 1931-7573 1556-276X |
| language | English |
| last_indexed | 2024-03-12T07:16:26Z |
| publishDate | 2018-09-01 |
| publisher | SpringerOpen |
| record_format | Article |
| series | Nanoscale Research Letters |
| spelling | doaj.art-a895cc42e76b4064b55290150b94c7f72023-09-02T22:47:06ZengSpringerOpenNanoscale Research Letters1931-75731556-276X2018-09-0113111010.1186/s11671-018-2708-xStrain-Tunable Electronic Properties and Band Alignments in GaTe/C2N Heterostructure: a First-Principles CalculationXiao-Huan Li0Bao-Ji Wang1Xiao-Lin Cai2Wei-Yang Yu3Ying-Ying Zhu4Feng-Yun Li5Rui-Xia Fan6Yan-Song Zhang7San-Huang Ke8School of Physics and Electronic Information Engineering, Henan Polytechnic UniversitySchool of Physics and Electronic Information Engineering, Henan Polytechnic UniversitySchool of Physics and Electronic Information Engineering, Henan Polytechnic UniversitySchool of Physics and Electronic Information Engineering, Henan Polytechnic UniversitySchool of Physics and Electronic Information Engineering, Henan Polytechnic UniversitySchool of Physics and Electronic Information Engineering, Henan Polytechnic UniversitySchool of Physics and Electronic Information Engineering, Henan Polytechnic UniversitySchool of Physics and Electronic Information Engineering, Henan Polytechnic UniversityMOE Key Labortoray of Microstructured Materials, School of Physics Science and Engineering, Tongji UniversityAbstract Recently, GaTe and C2N monolayers have been successfully synthesized and show fascinating electronic and optical properties. Such hybrid of GaTe with C2N may induce new novel physical properties. In this work, we perform ab initio simulations on the structural, electronic, and optical properties of the GaTe/C2N van der Waals (vdW) heterostructure. Our calculations show that the GaTe/C2N vdW heterostructure is an indirect-gap semiconductor with type-II band alignment, facilitating an effective separation of photogenerated carriers. Intriguingly, it also presents enhanced visible-UV light absorption compared to its components and can be tailored to be a good photocatalyst for water splitting at certain pH by applying vertical strains. Further, we explore specifically the adsorption and decomposition of water molecules on the surface of C2N layer in the heterostructure and the subsequent formation of hydrogen, which reveals the mechanism of photocatalytic hydrogen production on the 2D GaTe/C2N heterostructure. Moreover, it is found that in-plane biaxial strains can induce indirect-direct-indirect, semiconductor-metal, and type II to type I or type III transitions. These interesting results make the GaTe/C2N vdW heterostructure a promising candidate for applications in next generation of multifunctional optoelectronic devices.http://link.springer.com/article/10.1186/s11671-018-2708-xGaTe/C2NHeterostructureDensity functional theoryStrainsMultifunctional devices |
| spellingShingle | Xiao-Huan Li Bao-Ji Wang Xiao-Lin Cai Wei-Yang Yu Ying-Ying Zhu Feng-Yun Li Rui-Xia Fan Yan-Song Zhang San-Huang Ke Strain-Tunable Electronic Properties and Band Alignments in GaTe/C2N Heterostructure: a First-Principles Calculation Nanoscale Research Letters GaTe/C2N Heterostructure Density functional theory Strains Multifunctional devices |
| title | Strain-Tunable Electronic Properties and Band Alignments in GaTe/C2N Heterostructure: a First-Principles Calculation |
| title_full | Strain-Tunable Electronic Properties and Band Alignments in GaTe/C2N Heterostructure: a First-Principles Calculation |
| title_fullStr | Strain-Tunable Electronic Properties and Band Alignments in GaTe/C2N Heterostructure: a First-Principles Calculation |
| title_full_unstemmed | Strain-Tunable Electronic Properties and Band Alignments in GaTe/C2N Heterostructure: a First-Principles Calculation |
| title_short | Strain-Tunable Electronic Properties and Band Alignments in GaTe/C2N Heterostructure: a First-Principles Calculation |
| title_sort | strain tunable electronic properties and band alignments in gate c2n heterostructure a first principles calculation |
| topic | GaTe/C2N Heterostructure Density functional theory Strains Multifunctional devices |
| url | http://link.springer.com/article/10.1186/s11671-018-2708-x |
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