Atomic and Electronic Structures of Co-Related Point Defects in CoSb

Park, Chan-Hyun; Kim, Yong-Sung
May 2011
Journal of Electronic Materials;May2011, Vol. 40 Issue 5, p962
Academic Journal
Co-vacancies ( V) and Co-interstitials (Co) have been suggested to play key roles in p-type doping in CoSb under Sb-rich and Co-rich conditions, respectively. Based on density-functional theory calculations, we report detailed atomic and electronic structures of the Co-related point defects in CoSb. The Co-vacancy is found to induce increases in the long and short bond lengths of the nearby Sb rings, generating Sb-Ï€-like acceptor states inside the band gap. Co-interstitial is found to have a sevenfold coordination number in the lowest energy configuration, and gives a single 3 d-like acceptor state slightly above the valence-band maximum. The sevenfold Co-interstitials can be paired with an additional Co-Co bond, and by the pairing, the 3 d-like acceptor state becomes deep inside the band gap, and new donor states are found to emerge inside the band gap.


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