The crystal phase
of a nanomaterial can affect its biochemical
properties and, as a result, greatly influence its application performance.
Transition metal dichalcogenides (TMDs), a group of nanomaterials
with the ability to crystallize into distinct crystal phases, show
distinct electronic structures which are believed to be material-dependent.
Molybdenum disulfide (MoS2) can crystallize into distinct
crystal phases of 1T and 2H, and in each of these phases, MoS2 shows completely different and distinct biochemical properties.
Although several biochemical properties of MoS2 have been
extensively reported, particularly its role as a potent antibacterial
agent, exactly how the different crystal phases of MoS2 nanosheets (NSs) influence the nanomaterial’s biochemical
performance in the near-infrared (NIR)-I window still remains unknown.
Herein, we show through detailed experiments and density functional
theory (DFT) simulation of the NIR-based electronic structure–activity
relationship of 1T- and 2H-MoS2 NSs exactly how these two
distinct phases influence the antibacterial performance at each crystal
phase and the different factors involved in this process. We also
show how the coordination modes, atomic arrangements, and water adsorption
energies of these two crystal phases greatly impact the nanomaterial’s
distinct phase properties. 1T-MoS2 NSs are metallic phases
with a lower band gap and surface water adsorption energy, while 2H-MoS2 NSs are semiconducting phases; as a result, 1T-MoS2 NSs show superior absorbance in the NIR-I window and hence display
a higher photothermal performance and excellent antibacterial effects
compared to the semiconducting 2H-MoS2 NSs. Our work shows
the factors responsible for the distinct antibacterial behaviors of
MoS2 NSs in the two crystal phases. We believe that these
findings can be employed in the tunable, effective, and stable nanofabrication
of MoS2 NSs as either photothermal agents for cancer cell
ablation or as antimicrobial agents.