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First Principles Study of the Structural and Electronic Properties of the ZnO/Cu2O Heterojunction

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DOI: 10.4236/msa.2015.67068    3,371 Downloads   4,409 Views   Citations

ABSTRACT

Many materials have been used in nanostructured devices; the goal of attaining high-efficiency thin-film solar cells in such a way has yet to be achieved. Heterojunctions based on ZnO/Cu2O oxides have recently emerged as promising materials for high-efficiency nanostructured devices. In this work, we are interested in the characterization of the surface and interface through nano-scale modeling based on ab initio (Density Functional Theory (DFT), Local Density Approximation (LDA), Generalized Gradient Approximation (GGA-PBE), and Pseudopotential (PP)). This study aims also to build a supercell containing a ZnO/Cu2O heterojunction and study the structural properties and the discontinuity of the valence band (band offset) from a semiconductor to an-other. We investigate crystal terminations of ZnO (0001) and Cu2O (0001). We calculate the energies of the polar surfaces and the work function in the c-axis for both oxides. We built a zinc oxide layer in the wurtzite structure along the [0001] direction, on which we placed a copper oxide layer in the hexagonal structure (CdI2-type). We choose the method of Van de Walle and Martin to calcu-late the energy offset. This approach fits well with the DFT. Our calculations give us a value that corresponds to other experimental and theoretical values.

Conflicts of Interest

The authors declare no conflicts of interest.

Cite this paper

Zemzemi, M. and Alaya, S. (2015) First Principles Study of the Structural and Electronic Properties of the ZnO/Cu2O Heterojunction. Materials Sciences and Applications, 6, 661-675. doi: 10.4236/msa.2015.67068.

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