Chapter 7
Final Remarks
In the previous chapters, challenges involved in the process of materials design
have been looked at. The challenges are not only faced by experimentalists but
by theoreticians as well. The bottlenecks in experiments come from the limited
resources and time whereas the computational scientists having access to
powerful computers are limited by the accuracy of the computational methods
and approximations made to mimic the experiments. But, these limitations
in no way stop us to move forward. Experimental tools are becoming increasingly
advanced whereas day to day developments in theory and algorithms are
making computations more and more reliable.
In this work, an attempt to solve some of the materials design problem
with computations and some strategies to face future challenges for the same
are looked at. The assessment of recently developed mBEEF functional for the
prediction of the heats of formation is an example for theoretical developments
whereas the screening of materials for light absorption and hydrogen evolution
reaction is an attempt to solve materials design problem regarding energy.
Finally, exploring one of the many methods for the bandgap engineering shows
how we can expand the materials space by using the already existing materials
for different applications.
In all the above problems, we got help from the available experimental
data whether it was heats of formation, activity for hydrogen evolution or
the photoelectrochemical water splitting. This implies that no matter how
fast, cheap and efficient computer simulations become, at the end of the day
the calculated numbers have to agree with experiments. As Feynman once
said: “It doesn’t matter how beautiful your theory is, it doesn’t matter how
smart you are. If it doesn’t agree with experiment, it’s wrong.” Therefore,
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