2004/05/30 by Eduardo Menéndez‐Proupin, Eduardo Ariel Menendez Proupin, Gonzalo Gutiérrez +5
Engineering · Materials Science · Physics and Astronomy · #Advanced Semiconductor Detectors and Materials #Chalcogenide Semiconductor Thin Films #Crystal Structures and Properties #cond-mat.mtrl-sci
paper · pdf · doi:10.1103/physrevb.70.035112
13 pages, 15 figures, 2 tables. Accepted in Phys Rev B
arxiv created 2004/05/30 · openalex publication_date 2004/07/23 · arxiv updated 2009/12/01 · openalex created_date 2016/06/24 · openalex updated_date 2026/07/28
The electronic structure of crystalline CdTe, CdO, \ensuremathα\text\ensuremath-TeO2, CdTeO3, and Cd3TeO6 is studied by means of first principles calculations. The band structure, total and partial density of states, and charge densities are presented. For \ensuremathα\text\ensuremath-TeO2 and CdTeO3, Density Functional Theory within the Local Density Approximation (LDA) correctly describes the insulating character of these compounds. In the first four compounds, LDA underestimates the optical bandgap by roughly 1\phantom\rule0.3em0exeV. Based on this trend, we predict an optical bandgap of 1.7\phantom\rule0.3em0exeV for Cd3TeO6. This material shows an isolated conduction band with a low effective mass, thus explaining its semiconducting character observed recently. In all these oxides, the top valence bands are formed mainly from the O 2p electrons. On the other hand, the binding energy of the Cd 4d band, relative to the valence band maximum, in the ternary compounds is smaller than in CdTe and CdO.