Functionalizing AlN monolayer with hydroxyl group: Effect on the structural and electronic properties |
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| Affiliation: | 1. Computational Laboratory for Advanced Materials and Structures, Advanced Institute of Materials Science, Ton Duc Thang University, Ho Chi Minh City, Viet Nam;2. Faculty of Applied Sciences, Ton Duc Thang University, Ho Chi Minh City, Viet Nam;3. Department of Physics, Kermanshah Branch, Islamic Azad University, P.O. Box 6718997551, Kermanshah, Iran;4. Institute of Research and Development, Duy Tan University, Da Nang 550000, Viet Nam;5. Faculty of Natural Sciences, Duy Tan University, Da Nang 550000, Viet Nam;6. Benemérita Universidad Autónoma de Puebla, Instituto de Física, Apartado Postal J-48, Puebla 72570, Mexico;7. Division of Computational Physics, Institute for Computational Science, Ton Duc Thang University, Ho Chi Minh City, Viet Nam;8. Faculty of Electrical and Electronics Engineering, Ton Duc Thang University, Ho Chi Minh City, Viet Nam |
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| Abstract: | Two-dimensional (2D) materials play key role in designing and fabricating diminutive optoelectronic devices with high efficiency. In this paper, we report the results of a comprehensive first-principles study on the structural and electronic properties of the pristine and hydroxyl group OH-functionalized (OH-AlN-OH) AlN monolayer. GGA-PBE and hybrid HSE06 functionals are employed to describe the exchange-correlation potential. According to our calculations, the pristine AlN monolayer has a wide indirect band gap of 2.954(4.000) eV determined by PBE(HSE06) level of theory. Indirect-direct gap transition is obtained through the chemical functionalization and the band gap reduces to 0.775(2.125) eV. Results shows that the OH-AlN-OH monolayer is more suitable for optoelectronic applications. Finally, the strain is proven to be efficient factor to tune the electronic properties of the studied monolayers. |
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| Keywords: | First-principles Chemical functionalization Hydroxyl group AlN monolayer Structural properties Electronic properties |
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