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Electronic Structure of (001) Semiconducting MTe Surfaces (M = Zn, Cd, Hg)
Author(s) -
Rodríguez F.,
Camacho A.,
Quiroga L.,
Baquero R.
Publication year - 1990
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.2221600109
Subject(s) - dangling bond , surface states , band gap , electronic structure , ion , atomic orbital , chemistry , valence (chemistry) , semiconductor , electronic band structure , surface (topology) , density of states , atom (system on chip) , tight binding , atomic physics , wave function , molecular physics , materials science , condensed matter physics , computational chemistry , physics , silicon , geometry , quantum mechanics , electron , mathematics , organic chemistry , optoelectronics , computer science , embedded system
By using the tight‐binding scheme with ten orbitals per atom (SP 3 S* and two spin orientations) the electronic projected bulk band structure, surface band structure (both anion‐and cation‐terminated surfaces), and the wave‐vector‐resolved density of states for these II‐VI semiconductors are calculated. A quickly convergent iterative technique is employed for calculating the Green function of the actual semi‐infinite crystal. This calculational method allows to precise very accurately, the energy of localized surface states. All the materials considered in this work present surface states with energies lying in the fundamental gap as well as surface states in the lenses opened in the projected bulk valence‐band continum. The atomic weight of each surface state is determined. The states in the fundamental gap turn out to be ‘bridge‐bond’‐type states for anion‐terminated surfaces and ‘dangling‐bond’‐type states for cation‐terminated surfaces.