Journal
SUPERLATTICES AND MICROSTRUCTURES
Volume 112, Issue -, Pages 136-142Publisher
ACADEMIC PRESS LTD- ELSEVIER SCIENCE LTD
DOI: 10.1016/j.spmi.2017.09.022
Keywords
Group-III nitride monolayer; Point defect; Composition; First-principles
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Funding
- National Natural Science Foundation of China [61401035, 61372037]
- Fundamental Research Funds for the Central Universities [2016RCGD19]
- National Basic Research Program of China 973 [2014CB643901]
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In this paper, we systematically investigate the structural, electronic and magnetic properties of hexagonal group-III nitride monolayers with point defects and alloying on the basis of first-principles calculations. Six typical point defects including three vacancies and three antisites are modeled in pure AIN, GaN and InN monolayers. The defect-induced modifications of band gaps and magnetic properties are demonstrated. The vacancy of nitrogen, with lowest formation energy, metalizes the semiconducting nitride monolayers. The defects losing single group-Ill atom introduce net magnetic moment to the systems, while others maintain non-magnetic. For ordered alloy monolayers, the AIGaN and InGaN systems are taken into consideration. The compositional variation is achieved by atomic substitution in supercells with different sizes. We find that the lattice constant and cohesive energy follow good linear relation with concentration while a slight bowing effect is observed for the band gap. These results provide a development in defective and alloy nitride monolayers and extend the potential applications. (C) 2017 Elsevier Ltd. All rights reserved.
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