Selection of dopants and doping sites in semiconductors:the case of AlN  

作　　者：Yi-Feng Zheng Xuefen Cai Su-Huai Wei 

机构地区：[1]Wenzhou Institute,University of Chinese Academy of Sciences,Wenzhou 325001,China [2]College of Physics and Optoelectronic Engineering,Shenzhen University,Shenzhen 518060,China [3]School of Physics,Eastern Institute of Technology,Ningbo 315200,Chin

出　　处：《Journal of Semiconductors》2024年第11期46-50,共5页半导体学报（英文版）

基　　金：supported by the National Natural Science Foundation of China(Grants No.11991060,No.12088101,No.U2230402,and No.12304006);the Natural Science Foundation of WIUCAS(Grants No.WIUCASQD2023004)。

摘　　要：The choices of proper dopants and doping sites significantly influence the doping efficiency.In this work,using doping in Al N 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 p-type and n-type doping,respectively.Further first-principles 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.

关 键 词：defect control band structure analysis wide-bandgap semiconductor 

分 类 号：O469[理学—凝聚态物理]