Optical Properties of ZnO/ZnS and ZnO/ZnTe Heterostructures for Photovoltaic Applications

Although ZnO and ZnS are abundant, stable, and environmentally benign, their band gap energies (3.44, 3.72 eV, respectively) are too large for optimal photovoltaic efficiency. By using band-corrected pseudopotential density functional theory calculations, we study how the band gap, optical absorption, and carrier localization can be controlled by forming quantum-well-like and nanowire-based heterostructures of ZnO/ZnS and ZnO/ZnTe. In the case of ZnO/ZnS core/shell nanowires, which can be synthesized using existing methods, we obtain a band gap of 2.07 eV, which corresponds to a Shockley-Quiesser efficiency limit of 23%. On the basis of these nanowire results, we propose that ZnO/ZnS core/shell nanowires can be used as photovoltaic devices with organic polymer semiconductors as p-channel contacts.