A-centers in silicon studied with hybrid density functional theory

Abstract

Density functional theory employing hybrid functional is used to gain fundamental insight into the interaction of vacancies with oxygen interstitials to form defects known as A-centers in silicon. We calculate the formation energy of the defect with respect to the Fermi energy for all possible charge states. It is found that the neutral and doubly negatively charged A-centers dominate. The findings are analyzed in terms of the density of states and discussed in view of previous experimental and theoretical studies.

Doping strategies to control A-centres in silicon: insights from hybrid density functional theory

“…GeVO transits from charge neutral to charge -2 at 0.47 eV, similar to previous findings for the VO defect, 22 where the formation energy of the charge neutral VO defect is 4.3…”

The CiOi(SiI)2 defect in silicon: density functional theory calculations

“…This of course assumes that migration barriers will be similar and that competing structures will not readily form at higher temperatures. At any rate though it is demonstrated that the C i O i (Si I ) 2 cluster forms and that two configurations can acquire significant concentrations in good agreement with a recent experimental study [15].…”

“…When considering high irradiation dose the C i O i may attract a Si I 's to form the C i O i (Si I ) complex (C 4 ) and thereafter even larger complexes such as the C i O i (Si I ) 2 [16,[20][21][22][23]. In a recent study Angeletos et al [15] introduced a model concerning a transformation of the C i O i (Si I ) complex to the formation of C i O i (Si I ) n (2 ≤ n ≤ 4) complexes.…”

“…Throughout the evolution of microelectronics silicon (Si) was the dominant material, however, there is a recent technological requirement to replace Si with higher mobility substrates [1][2][3][4][5][6][7][8][9][10]. At any rate Si will continue to be technologically important as it is the mainstream material for photovolatics and sensors.…”

G-centers in irradiated silicon revisited: A screened hybrid density functional theory approach

“…The efficacy of the present computational approach has been discussed in a recent study on vacancies and the A-center in Si, 30,31 which we extend to the case of the Gcenter. Two stable structural configurations of C i C s (A-and B-type 16 ) are shown in Figs.…”