Author(s): Kang, J (Kang, Jun); Wang, LW (Wang, Lin -Wang)

Source: PHYSICAL REVIEW APPLIED Volume: 18 Issue: 6 Article Number: 064001 DOI: 10.1103/PhysRevApplied.18.064001 Published: DEC 1 2022

Abstract: Accurate modeling of shallow impurities in semiconductors through first-principles density-functional -theory calculations is challenging due to the delocalized nature of the impurity wave function. The situation could be more complicated for shallow impurity complexes where the interactions between impu-rities lead to a large perturbation to the host. In this work, the shallow acceptor levels of the group-IIIA acceptor-carbon (A-C, with A=B, Al, Ga, In, Tl) complexes in silicon are studied using a potential-patching method combined with a hybrid-functional correction. The potential-patching method removes the artifi-cial interaction between periodic images and allows the calculations of large supercells containing over 104 atoms to obtain converged acceptor levels. The correction based on hybrid-functional calculations overcomes the underestimation of the ionization energies predicted by semilocal exchange-correlation functionals, resulting in good agreements with experiments. The A-C complexes are found to have smaller acceptor ionization energies than the corresponding single -A substitutional acceptors. The origin of the ionization energy reduction is further analyzed, and the roles of the chemical electronic effect and the strain-field effect are clarified. Our results indicate that the combination of the potential-patching method and the hybrid-functional correction could be a feasible approach for accurate simulations of shallow impurities and their complexes.

Accession Number: WOS:000893172200003

ISSN: 2331-7019

Full Text: https://journals.aps.org/prapplied/abstract/10.1103/PhysRevApplied.18.064001