67 research outputs found
Theoretical study of isolated dangling bonds, dangling bond wires and dangling bond clusters on H:Si(100)-(21) surface
We theoretically study the electronic band structure of isolated unpaired and
paired dangling bonds (DB), DB wires and DB clusters on H:Si(100)-(21)
surface using Extended H\"uckel Theory (EHT) and report their effect on the Si
band gap. An isolated unpaired DB introduces a near-midgap state, whereas a
paired DB leads to and states, similar to those introduced by an
unpassivated asymmetric dimer (AD) Si(100)-(21) surface. Such induced
states have very small dispersion due to their isolation from the other states,
which reside in conduction and valence band. On the other hand, the surface
state induced due to an unpaired DB wire in the direction along the dimer row
(referred to as ), has large dispersion due to the strong coupling
between the adjacent DBs, being 3.84 apart. However, in the direction
perpendicular to the dimer row (referred to as [110]), due to the reduced
coupling between the DBs being 7.68 apart, the dispersion in the surface
state is similar to that of an isolated unpaired DB. Apart from this, a paired
DB wire in direction introduces and states similar
to those of an AD surface and a paired DB wire in [110] direction exhibits
surface states similar to those of an isolated paired DB, as expected. Besides
this, we report the electronic structure of different DB clusters, which
exhibit states inside the band gap that can be interpreted as superpositions of
states due to unpaired and paired DBs.Comment: 7 pages, 10 figure, 1 tabl
Multiple configurations of N-methylpyrrole binding on Si(111)-7×7
The adsorption configurations of N-methylpyrrole on Si(111)-7×7 were investigated using high-resolution electron energy-loss spectroscopy, x-ray photoelectron spectroscopy (XPS), scanning tunneling microscopy (STM), and density function theory calculations. Compared to physisorbed N-methylpyrrole, chemisorbed molecules present a different vibrational feature at 2886 cm-1 attributable to ν[(Si)Csp3-H] in addition to the vibrational features of (sp2)Cα-H (3106 cm-1), (sp2)Cβ-H (3050 cm-1), and C—H of CH3 (2944 cm-1) stretching modes, demonstrating the direct interaction between C=C bonds and Si(111)-7×7. The major change of N 1s XPS spectrum of N-methylpyrrole upon chemisorption strongly suggests the coexistence of two chemisorption states, further confirmed in the strong dependence of STM image features on the sample bias together with statistical analysis. The concurrent occurrence of [4+2] and [2+2] cycloadditions is proposed to account for these two adsorption configurations of N-methylpyrrole on Si(111)-7×
In Situ Functionalization of Porous Silicon during the Electrochemical Formation Process in Ethanoic Hydrofluoric Acid Solution
Effect of Surface Chemistry on Quantum Confinement and Photoluminescence of Ammonia-Passivated Silicon Nanocrystals
AFM Force−Distance Curve Methods for Measuring the Kinetics of Silicon Chemical Etching and Reactions between Silylating Agents and a Silicon Surface
Vibrational Spectroscopic Studies of Diels−Alder Reactions with the Si(100)-2×1 Surface as a Dienophile
Infrared reflection absorption study of water interaction with H-terminated Si(100) surfaces
- …