Theoretical research on p‐type doping two‐dimensional GaN based on first‐principles study. (27th March 2020)

• Record Type: Journal Article
• Authors: Tian, Jian; Liu, Lei; Lu, Feifei
• Is Part Of: International journal of energy research. Volume 44:Number 7(2020)
• Page Start: 6058
• Page End: 6067
• Publication Date: 2020-03-27
• Subjects: first principles -- formation energy -- optoelectronic properties -- p‐type doping -- two‐dimensional GaN; Power resources -- Periodicals; Power (Mechanics) -- Periodicals; Power resources -- Research -- Periodicals; 621.042
• DOI: 10.1002/er.5380
• Languages: English
• ISSNs: 0363-907X

Abstract

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. Novelty Statement: To explore p‐type doping mechanism of buckled two‐dimensional GaN with hydrogenation by using first principles, atomic structure, electronic, and optical properties of two‐dimensional GaN before and after doping are analyzed in detail firstly under various doping configurations, including different doping elements, sites, and concentrations. We found that there are lower formation energies and p‐type semiconductor properties appear when dopant are doped at Ga position, which is more advantageous for p‐type doping process of buckled 2D GaN.