DFT study of halogen impurity in diamond

摘要: A first-principles study has been carried out to evaluate the electronic properties of diamond doped with halogen X (=F, Cl, Br, I) based on density functional theory (DFT). Our work shows that doping becomes more difficult in order F < Cl Br I for either substitutional or interstitial into diamond. Substitutional is energetically favourable owing smaller formation energy than doping. The calculated results show defect accepts electrons and acts as acceptor However, dopant Cl/Br/I donates lattice, which indicates may serve a donor It found good choice achieving n-type material among donors. Further calculations examine influence H atom incorporation makes Fermi level EF shift towards valence band (VB) activation increases. Therefore, impurities should be under H-poor environments. In addition, Xs (X = prefers bind vacancy defects form Xs–V complex, no longer shallow donor.