Berlin 2012 – wissenschaftliches Programm

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HL: Fachverband Halbleiterphysik

HL 7: "New" Materials and New Physics in "Old" Materials I

HL 7.1: Vortrag

Montag, 26. März 2012, 09:30–09:45, EW 015

Electronic and optical properties of Copper Oxides from first principles — •Markus Heinemann, Bianca Eifert, and Christian Heiliger — I. Physikalisches Institut, Justus-Liebig-Universität Gießen, Germany

The copper oxide phases Cupric oxide (CuO), Cuprous oxide (Cu₂O), and Paramelaconite (Cu₄O₃) are of rising interest in the field of optoelectronics and solar technology. We investigate the phase stability of these copper oxide phases in different temperature and pressure domains within the framework of density functional theory. An ab initio approach to the LDA+U method is employed to calculate the electronic structure of all phases from first principles. Further, we study the optical properties of these materials by calculating the dielectric function. The results are compared to experimental measurements of sputtered Cu₂O thin films.