Exploration of n- and p-type doping for two-dimensional gallium nitride: charged defect calculation with first principles

Xuefei Liu, Xin Yang, Xiuzhang Yang, Bing Lv and Zijiang Luo ()
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Xuefei Liu: School of Physics and Electronic Science, Guizhou Normal University
Xin Yang: College of Information, Guizhou Finance and Economics University
Xiuzhang Yang: College of Information, Guizhou Finance and Economics University
Bing Lv: School of Physics and Electronic Science, Guizhou Normal University
Zijiang Luo: College of Information, Guizhou Finance and Economics University

The European Physical Journal B: Condensed Matter and Complex Systems, 2020, vol. 93, issue 8, 1-7

Abstract: Abstract The calculation of charge transition energy level (CTL) and defect formation energy are of significance to explore potential n-type or p-type doping in materials. Based on the first-principles method, this paper systematically studied the structural, magnetic, and defect properties of 12 kinds of dopants in the two-dimensional hexagonal gallium nitride (2D h-GaN) system. The results show that the most stable charge states (MSCSs) for n-type systems are 0 and 1+, and all the n-type substitutes act as shallow donors. The MSCSs of the p-type systems are 1−, 0 and 1+, and the acceptor ionization energy is distributed higher than the valence band maximum (VBM) from ~1.25 to 2.85 eV, acting as deep acceptors, which will capture electrons (holes) in n-(p-type) 2D h-GaN and affect the carrier conductivity. Thus, it is difficult to achieve p-type doping through a single defect in 2D h-GaN, and complex defects are necessary to achieve p-type doping experimentally. Graphical abstract

Keywords: Solid; State; and; Materials (search for similar items in EconPapers)
Date: 2020
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DOI: 10.1140/epjb/e2020-10166-6

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