科研之友
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摘要
Co-vacancies (V (Co)) and Co-interstitials (Co-i) have been suggested to play key roles in p-type doping in CoSb3 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 CoSb3. The Co-vacancy is found to induce increases in the long and short bond lengths of the nearby Sb-4 rings, generating Sb-4-pi-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 3d-like acceptor state slightly above the valence-band maximum. The sevenfold Co-interstitials can be paired with an additional Co-i-Co-i bond, and by the pairing, the 3d-like acceptor state becomes deep inside the band gap, and new donor states are found to emerge inside the band gap.
- 出版日期2011-5
