First-principles of Electronic Structure and Optical Properties of Cu2O
ZHANG Changhua
YU Zhiqiang
Abstract：The electronic structure and optical properties of Cu2 O bulk were determined in the framework of density functional theory from first-principles. The results indicated that the Cu2 O bulk showed a direct band gap of 0.524 eV. The valence band maximum was principally occupied by the Cu-3d states and O-2p states,while the conduction band bottom was fundamentally dominated by the Cu-4p states and O-2p states in the Cu2 O bulk. Moreover,the static dielectric function and the maximum peak of optical absorp-tion coefficient for the Cu2 O bulk were 8.27 and 1.83×105 cm-1 ,respectively. The results provided useful theoretical guidance for the applications of Cu2 O bulk in photoelectric detectors.
Keywords：first-principlesCu2 Oelectronic structureoptical properties
Publication Date：2016-01-01
Online Publishing Date：2025-08-15(First online date of this platform, not the publication date of the document)
Pages：4( 50-53 )