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• W2010592057 endingPage "13251" @default.
• W2010592057 startingPage "13241" @default.
• W2010592057 abstract "The equilibrium geometries and electronic structures of hydrogen-passivated acceptors (B, Al, and Ga) and donors (P and As) in crystalline silicon are calculated in two clusters: X${mathrm{HSi}}_{7}$${mathrm{H}}_{18}$ and X${mathrm{HSi}}_{34}$${mathrm{H}}_{36}$, where X is the acceptor or donor. The results, obtained using the method of partial retention of diatomic differential overlap (PRDDO) and ab initio Hartree-Fock with various basis sets, show that all these complexes are metastable. In the case of passivated acceptors, the stable configuration corresponds to H close to the bond-centered site and the metastable one to H at the antibonding site of one of the Si atoms nearest to the acceptor. The configuration where H is antibonding to the acceptor is a saddle point of the energy. The effects of 〈111〉 uniaxial stress on the position of the H passivator are qualitatively analyzed. In the case of donors, the lowest-energy site for H is at the antibonding site to one of the Si atoms nearest to the donor. The configurations where H is at the bond-centered site or is antibonding to the donor are nearly energetically equivalent. The similarities and differences between the various complexes are discussed." @default.
• W2010592057 created "2016-06-24" @default.
• W2010592057 creator A5024134909 @default.
• W2010592057 creator A5042719006 @default.
• W2010592057 creator A5080311401 @default.
• W2010592057 date "1989-06-15" @default.
• W2010592057 modified "2023-09-27" @default.
• W2010592057 title "Hydrogen passivation of shallow acceptors and donors in<i>c</i>-Si: Comparisons and trends" @default.
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• W2010592057 doi "https://doi.org/10.1103/physrevb.39.13241" @default.
• W2010592057 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/9948225" @default.
• W2010592057 hasPublicationYear "1989" @default.
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