Ab initio study of boron-hydrogen complexes in diamond and their effect on electronic properties
Résumé
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 Ev+4.44 eV. B-H2 most stable structure gives a donor level at Ec−2.80 eV. Other geometries are also investigated to explain the discrepancy observed between recent electronic structure calculations. © 2008 The American Physical Society