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Optical properties and lattice dynamics of Cu 2 ZnGeSe 4 quaternary semiconductor: A density‐functional study
Author(s) -
Litvinchuk Alexander P.
Publication year - 2016
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.201552415
Subject(s) - semiconductor , phonon , kesterite , lattice (music) , materials science , condensed matter physics , ellipsometry , density functional theory , molecular physics , chemistry , band gap , physics , computational chemistry , optoelectronics , nanotechnology , thin film , acoustics , czts
Density‐functional calculations of the electronic band structure, optical properties, and lattice dynamics of kesterite Cu2 ZnGeSe4 semiconductor (space group I 4 ‾ ) are reported. Theoretical optical properties of the material are shown to agree quantitatively with available spectroscopic ellipsometry experimental data that allow detailed interpretation of the main spectral features around the fundamental absorption edge. A good agreement between theoretical and experimental vibrational mode frequencies is also established and the assignment of observed phonon modes to specific lattice eigenmodes is performed.