Over a couple of decades perovskite solar cells have
become a highly
promising photovoltaic technology. Choosing a dopant-free Hole-Transporting
Material (HTM) that offers protection to a perovskite layer from oxidation
is one of the viable strategies while addressing the stability of
perovskite solar cell. In this line of interest, tetrathiafulvale
(TTF) derivatives have shown promise in the past. However, studies
that focus on small-molecule TTF derivatives as potential HTM options
are scarce. The present study is an attempt to explore the applicability
of a few TTF derivatives as HTM in a perovskite solar cell. Here four
TTF derivatives, namely, TTF-1 (experimentally reported in a previous
study), TTF-2, DBTTF1, and TMTSF1, were studied through electronic
structure calculations. The properties concerning HTM, such as impact
of adsorption on molecular structure, absorption spectra, distribution
of frontier molecular orbitals, interaction energy between TTF derivative
and MAPbI3 surface, and charge transfer at an interface,
were analyzed. Results show that TTF-2 has the expected energy-level
alignment, transparency in the visible range of solar spectrum, and
good charge-injection ability at the interface with a perovskite layer.
Hence, TTF-2 could be a potential hole-transporting material for a
perovskite solar cell, and it can perform better than TTF-1.