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Theoretical research on p‐type doping two‐dimensional GaN based on first‐principles study
Author(s) -
Tian Jian,
Liu Lei,
Lu Feifei
Publication year - 2020
Publication title -
international journal of energy research
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.808
H-Index - 95
eISSN - 1099-114X
pISSN - 0363-907X
DOI - 10.1002/er.5380
Subject(s) - doping , electronegativity , dopant , materials science , semiconductor , atom (system on chip) , band gap , wide bandgap semiconductor , position (finance) , condensed matter physics , optoelectronics , nanotechnology , chemistry , physics , computer science , organic chemistry , finance , economics , embedded system
Summary By using first principles, the p‐doping mechanism of two‐dimensional GaN with buckled structure is discussed in detail under various doping configurations, including different doping elements, positions, and concentrations. The research implies that difference in electronegativity between three doping elements: Be, Zn, Mg and two‐dimensional GaN results in a significant change in atomic structure and charge distribution. When Be, Zn, and Mg atoms are doped at Ga position, doping process in two‐dimensional GaN is easier because their formation energies are 1.684, 4.630, and 3.390 eV, respectively, which are lower than doped at N position. In addition, Ga doping site is more favorable for p‐type doping because bandgap and work function of two‐dimensional GaN are reduced and it would convert into p‐type semiconductor when a Ga atom is replaced by dopants.