Abstract
Density functional theory-based first-principle calculations have been performed to study the structural and electronic properties of Cl functionalized armchair AlN nanoribbons (AAlNNRs). Functionalization was modeled in five different configurations. It is revealed that all structures prefer non-magnetic ground state. Moreover, functionalization of Al (N) by Cl (H), i.e., Cl -AlNNR-H results in energetically most favorable configuration over others. Further, the electronic bandgap depends strongly upon the Cl functionalization of the ribbon. Semiconductor to metallic transition is also noticed for selective structures which may find potential applications in upcoming nanoelectronic devices.
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Yogi, R., Jaiswal, N.K. (2021). First-Principle Study of Cl Functionalized Armchair AlN Nanoribbons. In: Mukherjee, S., Datta, A., Manna, S., Sahoo, S.K. (eds) Computational Mathematics, Nanoelectronics, and Astrophysics. CMNA 2018. Springer Proceedings in Mathematics & Statistics, vol 342. Springer, Singapore. https://doi.org/10.1007/978-981-15-9708-4_13
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DOI: https://doi.org/10.1007/978-981-15-9708-4_13
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