Premium
First‐principles studies of the electronic structure of cyclopentene on Si(001): density functional theory and GW calculations
Author(s) -
Quek Su Ying,
Neaton Jeffrey B.,
Hybertsen Mark S.,
Kaxiras Efthimios,
Louie Steven G.
Publication year - 2006
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.200666819
Subject(s) - pseudopotential , density functional theory , gw approximation , monolayer , cyclopentene , ab initio , quasiparticle , chemistry , electronic structure , local density approximation , excitation , band gap , molecular physics , substrate (aquarium) , computational chemistry , condensed matter physics , physics , quantum mechanics , organic chemistry , catalysis , biochemistry , superconductivity , oceanography , geology
The electronic structure and ground‐state geometry of cyclopentene monolayers on Si(001) are studied using ab initio pseudopotential density‐functional theory (DFT). Quasiparticle excitation spectra are calculated within the GW approximation. Both cis and trans cyclopentene monolayers are considered. In both geometries, a strong electronic coupling between the monolayer and Si substrate is found; substantial inter‐molecular interactions are present, as indicated by broadening in molecular levels that are decoupled from the substrate. It is argued that the cis structure is kinetically favored, and we evaluate self‐energy corrections to the eigenstates of this configuration near the band edges within the GW approximation. The calculated self‐energy corrections are large, exceeding those of bulk Si, and increase the energy gap between occupied and unoccupied frontier adsorbate states by 1.3 eV. (© 2006 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)