The atomic complex formed by silicon, hydrogen, and aluminum atoms has been investigated by use of the pseudopotential-density-functional method in a supercell approach. The stable equilibrium geometry found for this complex is an off-axis configuration, with the hydrogen atom located near a Si-acceptor pair, noticeably different from the on-axis configurat ion obtained in the boron case. This result, together with a H local mode at quite low frequency, explains the fine structure reported for the vibrational spectra in hydrogenated Si:Al. © 1991 The American Physical Society.
Structural and vibrational properties of the Si-H-Al complex in crystalline silicon / A., Amore Bonapasta; P., Giannozzi; Capizzi, Mario. - In: PHYSICAL REVIEW. B, CONDENSED MATTER. - ISSN 0163-1829. - STAMPA. - 44:7(1991), pp. 3399-3402. [10.1103/physrevb.44.3399]
Structural and vibrational properties of the Si-H-Al complex in crystalline silicon
CAPIZZI, Mario
1991
Abstract
The atomic complex formed by silicon, hydrogen, and aluminum atoms has been investigated by use of the pseudopotential-density-functional method in a supercell approach. The stable equilibrium geometry found for this complex is an off-axis configuration, with the hydrogen atom located near a Si-acceptor pair, noticeably different from the on-axis configurat ion obtained in the boron case. This result, together with a H local mode at quite low frequency, explains the fine structure reported for the vibrational spectra in hydrogenated Si:Al. © 1991 The American Physical Society.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
