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LCAO‐Calculations of the Valence Band Structure of Modified Polar Semiconductor Surfaces: Hydrogen‐, Copper‐, and Ruthenium‐Covered Gallium Arsenide (001)
Author(s) -
Reichert B.,
Jung Ch.
Publication year - 1991
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.2221650109
Subject(s) - ruthenium , copper , monolayer , surface states , materials science , gallium arsenide , density of states , hydrogen , semiconductor , schottky barrier , linear combination of atomic orbitals , chemistry , density functional theory , condensed matter physics , computational chemistry , surface (topology) , optoelectronics , nanotechnology , diode , metallurgy , geometry , biochemistry , mathematics , physics , organic chemistry , catalysis , basis set
Results of local density first principles LCAO calculations for a 13 layer slab of free and modified As‐terminated (1 × 1) GaAs(001) surfaces are presented. The surfaces are covered by a monolayer of hydrogen, copper, or ruthenium. The surface calculation for the hydrogen covered surface gives hydrogen‐induced and GaAs surface states in agreement with angle‐resolved photoemission results within the energy range where they are found. For the systems GaAs(001):Cu and GaAs(001): Ru metal induced gap states are predicted with a density of 2 × 10 15 cm −2 . The calculated surface states indicate a higher Schottky barrier for the ruthenium than for the copper covered surface.