Citation: 
YiFeng Zheng, Xuefen Cai, SuHuai Wei. Selection of dopants and doping sites in semiconductors: the case of AlN[J]. Journal of Semiconductors, 2024, In Press. doi: 10.1088/16744926/24050032
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Y F Zheng, X F Cai, and S H Wei, Selection of dopants and doping sites in semiconductors: the case of AlN[J]. J. Semicond., 2024, 45(11), 112101 doi: 10.1088/16744926/24050032

Selection of dopants and doping sites in semiconductors: the case of AlN
DOI: 10.1088/16744926/24050032
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Abstract
The choices of proper dopants and doping sites significantly influence the doping efficiency. In this work, using doping in AlN as an example, we discuss how to choose dopants and doping sites in semiconductors to create shallow defect levels. By comparing the defect properties of C_{N}, O_{N}, Mg_{Al}, and Si_{Al} in AlN and analyzing the pros and cons of different doping approaches from the aspects of size mismatch between dopant and host elements, electronegativity difference and perturbation to the band edge states after the substitution, we propose that Mg_{Al} and Si_{Al} should be the best dopants and doping sites for ptype and ntype doping, respectively. Further firstprinciples calculations verify our predictions as these defects present lower formation energies and shallower defect levels. The defect charge distributions also show that the band edge states, which mainly consist of N s and p orbitals, are less perturbed when Al is substituted, therefore, the derived defect states turn out to be delocalized, opposite to the situation when N is substituted. This approach of analyzing the band structure of the host material and choosing dopants and doping sites to minimize the perturbation on the host band structure is general and can provide reliable estimations for finding shallow defect levels in semiconductors. 
References
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