We conduct computational research to predict novel low-cost metal oxide materials as sustainable carrier-selective contacts for silicon solar cells and as an efficient catalyst for fuel cells. The theoretically predicted materials are subsequently synthesized and characterized in laboratory for test and applications.

Carrier-selective passivation contacts for silicon solar cells.

The number of high work function metal oxides possessing suitable band alignment with silicon is limited and often shows poor electrical properties. Therefore, we start our work with first-principles density functional theory (DFT) calculations to predict electronic properties of novel ternary and quaternary materials. We employ computational materials research expertise to deepen our understanding of defect chemistry and electronic properties of the as-designing materials for application as carrier-selective contacts and transparent conducting oxides in solar cells. We rationally design metal oxides by DFT calculations, synthesising the DFT predicted promising materials, such as Zn-/Al-doped NiO by atomic layer deposition (ALD) and characterising them to correlate between theory and experiments, and finally we use the materials as carrier-selective contacts.

Figure 1 - DFT-NiO-IV.png
Figure 1. Schematic Zn-/Al-doped NiO structure shows antiferromagnetic (AFM-II) configurations where atoms with same spin are along the {111} planes. Dark current-voltage characteristics of the Zn-/Al-doped NiO films in contact with p-type c-Si, measured in the Cox and Strack structure, shows improvement of contact  performance as compared to the pristine NiO.

Catalysts for fuel cells.

We also focus on designing of earth-abundant low-cost catalyst materials for application in anion exchange membrane fuel cells. An electrode material with a high oxygen reduction reaction kinetics is crucial for efficient energy conversion in fuel cell. Therefore, we use DFT to understand structural, electronic, surface adsorption, catalytic activity, and mechanism of catalyst reaction for developing new earth-abundant conductive ternary-/quaternary transition metal oxides-based catalysts with improved oxygen reduction reaction kinetics and to design cost-effective catalysts with improved catalytic efficiency. The surface science based DFT calculations provides guidance for subsequent synthesis of newly designed catalysts by atomic layer deposition (ALD) for testing in fuel cells.

Figure 2 - Fuel Cell.png
Figure 2. Schematic of the basic structure of an anion exchange membrane fuel cell.