The optoelectronics performances of two-dimensional Cu-doped
SnO2 nanosheets were investigated by first-principles calculations
on the basis of density functional theory (DFT) and experiments. First,
the crystal structures of Cu-doped SnO2 were built and
analyzed by using DFT within the generalized gradient approximation
(GGA). The total energy of Cu-doped SnO2 was discussed
qualitatively and quantitatively from three aspects: charge density,
band structure, and state density. The results show that copper doping
has little effect on the charge density distribution because of the
similar ionic radius of Cu2+, Sn4+, and the
close bond lengths of Cu–O and Sn–O. The calculation
results of band structure and state density show that the doping of
a copper acceptor leads to the appearance of a new energy level at
the top of the valence band and decreases the band gap of SnO2. With the guidance of theoretical calculation, the nanosheets
of Cu-doped SnO2 are constructed experimentally, and their
optoelectronics performances are investigated. The experimental results
exhibit that the Cu atom replaces the Sn atom in the SnO2 lattice, while the Cu-doped SnO2 retains the original
rutile phase of the intrinsic SnO2. The sample with a doping
ratio of 12.5% has more uniform particle morphology and dispersion
characteristics. In addition, the 12.5% Cu-doped SnO2 obtained
the largest transient photocurrent of 3 μA/cm2 and
the lowest resistance to charge transfer, thereby indicating that
the material has a remarkably higher optoelectronics performance under
this ratio. The theoretical calculation and experimental results are
consistent, which indicates that Cu doping effectively enhances the
charge transfer in SnO2 and enables it for high-quality
application in optoelectronic catalysis.