  We describe the colloidal hot-injection synthesis of phase-pure nanocrystals
(NCs) of a highly abundant mineral, chalcopyrite (CuFeS2). Absorption bands
centered at around 480 and 950 nm, spanning almost the entire visible and near
infrared regions, encompass their optical extinction characteristics. These
peaks are ascribable to electronic transitions from the valence band (VB) to
the empty intermediate band (IB), located in the fundamental gap and mainly
composed of Fe 3d orbitals. Laser-irradiation (at 808 nm) of an aqueous
suspension of CuFeS2 NCs exhibited significant heating, with a photothermal
conversion efficiency of 49%. Such efficient heating is ascribable to the
carrier relaxation within the broad IB band (owing to the indirect VB-IB gap),
as corroborated by transient absorption measurements. The intense absorption
and high photothermal transduction efficiency (PTE) of these NCs in the
so-called biological window (650-900 nm) makes them suitable for photothermal
therapy as demonstrated by tumor cell annihilation upon laser irradiation. The
otherwise harmless nature of these NCs in dark conditions was confirmed by in
vitro toxicity tests on two different cell lines. The presence of the deep Fe
levels constituting the IB is the origin of such enhanced PTE, which can be
used to design other high performing NC photothermal agents.
