found. Additionally, due to limited resources and time a large materials space
makes it intractable to find a material experimentally which can carry out the
above process. On the other hand, the quantum mechanical calculations on
large number of materials can be done with relatively less resources and time.
Therefore, inputs are required from the quantum mechanical calculations to
accelerate the process of materials design.
This thesis, using first-principle calculations, explores materials for the
light absorption using the bandgap, band edge positions and the stability in
aqueous conditions as descriptors. This strategy results in handful of materials
which can act as good photoabsorbers for the water splitting reaction.
Additionally, strategies to tune the bandgap for different applications is also
explored. To carry out the cathode reaction, two-dimensional metal dichalcogenides
and oxides are explored with suggestion of few potential candidates
for the hydrogen evolution reaction.
The thermodynamics of all the above processes requires an accurate description
of the energies with first-principle calculations. Therefore, along this
line the accuracy and predictability of the Meta-Generalized Gradient Approximation
functional with Bayesian error estimation is also assessed.