AB INITIO STUDY OF HETEROJUNCTION DISCONTINUITIES IN THE ZnO/Cu₂ O SYSTEM
Zemzemi M., Alaya S., Ayadi Z.B.

Received: October 1, 2013

DOI: 10.7868/S0044451014060111

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Solar cells based on transparent conductive oxides such as ZnO/Cu₂ O constitute a very advanced way to build high-performance cells. In this work, we are interested in the characterization of the interface through nanoscale modeling based on ab initio approaches (density functional theory, local density approximation, and pseudopotential). This work aims to build a supercell containing a heterojunction ZnO/Cu₂ O and study the structural properties and the discontinuity of the valence band (band offset) from a semiconducting to another phase. We build a zinc oxide in the wurtzite structure along [0001] on which we place the copper oxide in the hexagonal structure ( CdI₂-type). We choose the method of Van de Walle and Martin to calculate the energy offset. This approach fits well with the density functional theory. Our calculation of the band offset gives a value that corresponds to other experimental and theoretical values.