Ab initio study of boron-hydrogen complexes in diamond and their effect on electronic properties

作者：Kumar Amit^*; Pernot Julien; Deneuville Alain; Magaud Laurence

来源：Physical Review B, 2008, 78(23): 235114.

DOI：10.1103/PhysRevB.78.235114

• ab initio calculations
• boron
• density functional theory
• diamond
• elemental semiconductors
• energy gap
• hydrogen
• impurity states

The atomic and electronic structures of neutral and charged (+ and -) boron-hydrogen complexes in diamond are studied by means of density-functional theory calculations. The stability of the different configurations is discussed and used to derive ionization energies. For neutral B-H complex, H in puckered position along B-C axis is energetically more favorable. No density of states is then found within the diamond band gap but this configuration gives rise to an acceptor level at E-v+4.44 eV. B-H-2 most stable structure gives a donor level at E-c-2.80 eV. Other geometries are also investigated to explain the discrepancy observed between recent electronic structure calculations.

• 出版日期2008-12