Electronic states and spectroscopic properties of GeSi

MRDCI Study of the Low-Lying Electronic States of PbSi

“…Molecules and ions having group 14 elements have drawn considerable attention by researchers due to their importance in the optoelectronics and semiconductor industries. − These molecules have also generated interest as new sensors and cluster materials. − Special characteristics of silicides such as the low electrical resistivity in combination with thermal stability, electromigration resistance, and excellent diffusion barrier property make them viable alternatives in microelectronic applications . Although there are several theoretical and experimental studies of the lightest silicide like GeSi, − the heavier silicides such as SnSi and PbSi are seldom studied. − Properties of monoelemental Si, Ge, and Pb clusters and those of SiPb and GePb clusters were studied by Mazzone using semiempirical methods of the MNDO type. Ciccioli et al first produced the previously unknown molecular species, SiPb, by using the Knudsen effusion mass spectrometry (KEMS) method.…”

“…Molecular parameters, adiabatic ionization energies, adiabatic electron affinities, and dissociation energies of SiPb were also computed. Recently, ,− many low-lying electronic states of the neutral and cationic species of GeSi and SnSi were studied by the ab initio based spin–orbit CI calculations.…”

Excited States of SnSi: A Configuration Interaction Study

“…7 The epitaxially grown alloy systems Sn x Si 1-x are predicted to have direct and tunable energy gaps for Sn composition exceeding some critical concentration. 8,9 Although the lightest representative of the group IV diatomic silicides, GeSi, has been the subject of many experimental and theoretical investigations, [10][11][12][13][14][15][16][17][18][19] much less is known about the heavier isovalent systems such as SnSi and PbSi. The first theoretical investigation on SnSi was carried out by Andzelm et al 12 using LCGTO-MP-LSD methodology.…”

“…Although the lightest representative of the group IV diatomic silicides, GeSi, has been the subject of many experimental and theoretical investigations, – much less is known about the heavier isovalent systems such as SnSi and PbSi. The first theoretical investigation on SnSi was carried out by Andzelm et al using LCGTO-MP-LSD methodology.…”

Chemical Control of Semiconductor Nanowire Kinking and Superstructure

“…These open surface sites are subsequently terminated upon exposure to MG (red shell, Figure b). A comparison of Ge–C (∼109 kcal mol –1 ) and C–H (∼105 kcal mol –1 ) bonds relative to Ge–H (∼83 kcal mol –1 ) , suggests that MG initially reacts on the nanowire surface via the −GeH 3 group. While a subsequent surface reaction (e.g., decomposition of the −CH 3 group) is possible, we do not observe a thick surface coating along the sidewall at any temperature (Figures and ) as is seen for some nanowire syntheses .…”