A systematic understanding
of the interactions between the drug and 2D materials carrier at various
physiological environments is essential for the development of novel
delivery systems. Using density functional theory first-principles
calculations, we investigate the electronic and optical properties
of functionalized 2D materials (MoS2 and phosphorene) adsorbed
with the front-line antituberculosis (TB) drugs isoniazid (INH) and
pyrazinamide (PZA). These functional 2D complexes are predicted to
be mechanically stable. Both INH and PZA favor physisorption on the
basal plane of 2D materials. From the analysis of the density of states
and band structures, the band gaps for MoS2 and phosphorene
remain unchanged upon the adsorption of PZA or INH, except for the
INH/PZA/MoS2 complexes, where shallow gap states appear
near the valence band maximum. The formation energy at elevated temperatures
and acid environment is found to be smaller compared with that in
the low-temperature and neutral environment, thus providing a unique
approach for the drug delivery and drug releasing on the targeting
positions on the platform of the biofriendly 2D materials. Our findings
open up a new avenue for designing novel 2D drug-delivery systems
and bring atomistic insight into the structural, electronic, and optical
response of anti-TB drugs/2D materials, which we believe have great
potential application in combined phototherapy and chemotherapy treatments.