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Chemical and substitutional doping, anti-site and vacancy formation in monolayer AlN and GaN

Abstract

We investigated the effects of chemical/substitutional doping, hydrogenation, anti-site and vacancy defects on the atomic, optoelectronic and magnetic properties of AlN and GaN monolayers. Upon doping of selected atoms, AlN and GaN monolayers can acquire magnetic properties, and their fundamental band gaps are modified by the localized gap states. Spin-polarized, gap states broaden into bands at patterned coverage of adatoms, whereby half-metallic or magnetic semiconducting properties can be attained. Specific adatoms adsorbed to Ga atoms break the nearest vertical Ga-N bonds in GaN bilayer in heackelite structure and result in changes in the electronic and atomic structure. While adjacent and distant pairs of anion+cation vacancies induce spin polarization with filled and empty gap states, anti-site defects remain nonmagnetic; but both defects induce dramatic changes in the band gap. Fully hydrogenated monolayers are stable only for specific buckled geometries, where one geometry can lead also indirect to direct band gap transition. Also optical activity shifts to the ultra-violet region upon hydrogenation of monolayers. While H2 and O2 molecules are readily physisorbed to the surfaces of monolayers with weak van der Waals attraction, they can be dissociated into constituent atoms at the vacancy site of the cation. Our study performed within density functional theory shows that the electronic, magnetic and optical properties of AlN and GaN monolayers can be tuned by doping and point defect formation in order to acquire diverse functionalities.

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Publication details

The article was received on 06 Apr 2018, accepted on 14 May 2018 and first published on 14 May 2018


Article type: Paper
DOI: 10.1039/C8CP02188K
Citation: Phys. Chem. Chem. Phys., 2018, Accepted Manuscript
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    Chemical and substitutional doping, anti-site and vacancy formation in monolayer AlN and GaN

    Y. Kadıoğlu, F. Ersan, D. Kecik, O. U. Akturk, E. Akturk and S. Ciraci, Phys. Chem. Chem. Phys., 2018, Accepted Manuscript , DOI: 10.1039/C8CP02188K

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