Ab␣Initio Study of Aluminium Impurity and Interstitial-Substitutional Complexes in Ge Using a Hybrid Functional (HSE)

The results of an ab?initio modelling of aluminium substitutional impurity (\({\hbox {Al}}_{\rm Ge}\)), aluminium interstitial in Ge [\({\hbox {I}}_{\rm Al}\) for the tetrahedral (T) and hexagonal (H) configurations] and aluminium interstitial-substitutional pairs in Ge (\({\hbox {I}}_{\rm Al}{\hbox {Al}}_{\rm Ge}\)) are presented. For all calculations, the hybrid functional of Heyd, Scuseria, and Ernzerhof in the framework of density functional theory was used. Defects formation energies, charge state transition levels and minimum energy configurations of the \({\hbox {Al}}_{\rm Ge}\), \({\hbox {I}}_{\rm Al}\) and \({\hbox {I}}_{\rm Al}{\hbox {Al}}_{\rm Ge}\) were obtained for ?2, ?1, 0, \(+\)1 and \(+\)2 charge states. The calculated formation energy shows that for the neutral charge state, the \({\hbox {I}}_{\rm Al}\) is energetically more favourable in the T than the H configuration. The \({\hbox {I}}_{\rm Al}{\hbox {Al}}_{\rm Ge}\) forms with formation energies of ?2.37 eV and ?2.32 eV, when the interstitial atom is at the T and H sites, respectively. The \({\hbox {I}}_{\rm Al}{\hbox {Al}}_{\rm Ge}\) is energetically more favourable when the interstitial atom is at the T site with a binding energy of 0.8 eV. The \({\hbox {I}}_{\rm Al}\) in the T configuration, induced a deep donor (\(+\)2/\(+1\)) level at \(E_{\mathrm {V}}+0.23\) eV and the \({\hbox {Al}}_{\rm Ge}\) induced a single acceptor level (0/?1) at \(E_{\mathrm {V}}+0.14\) eV in the band gap of Ge. The \({\hbox {I}}_{\rm Al}{\hbox {Al}}_{\rm Ge}\) induced double-donor levels are at \(E_{\rm V}+0.06\) and \(E_{\rm V}+0.12\) eV, when the interstitial atom is at the T and H sites, respectively. The \({\hbox {I}}_{\rm Al}\) and \({\hbox {I}}_{\rm Al}{\hbox {Al}}_{\rm Ge}\) exhibit properties of charge state-controlled metastability.