Nontoxic
and inorganic lead-free double perovskite La2NiMnO6 (LNMO) has achieved tremendous attention as an
absorber layer of a solar cell (SC) structure due to its outstanding
optoelectronic properties to support photovoltaic (PV) applications.
In order to check the feasibility of LNMO as a potential SC absorber
material, the structural, electronic, and optical properties of LNMO
are computed within the realm of density functional theory (DFT).
The computed energy band diagram confirms that LNMO is a degenerate
semiconductor with an indirect band gap (E
g) of ∼0.58 eV. In addition, the density of states (DOS) implies
that the d-orbital electron of Mn and Ni elements and p-orbitals of
O elements contributed significantly to the electronic conductivity
of the material. The electronic charge density map and Mulliken population
analyses manifest robust electronic charge accumulation around the
O atom and the strong covalent bonding nature of Ni–O and Mn–O
bonds, respectively. The strong absorption peaks in the infrared (20.0
eV), visible (2.6 eV), and near-ultra-violet (7 eV) regions reflect
the true potential of LNMO as a PV material. Furthermore, the SCAPS-1D
simulation tool is used to investigate the best-optimized electron
transport layer (ETL)/LNMO/hole transport layer (HTL) SC configurations
where PCBM, ZnO, C60, and WS2 are used as ETLs,
while CuSCN, NiO, P3HT, PEDOT:PSS, ZnO, and CuSCN are used as HTLs.
The WS2/LNMO/CFTS solar structure exhibited the best power
conversion efficiency (PCE) of ∼20.18% among 24 different solar
device combinations. The four best SC configurations are chosen for
PV performance analysis through a variation in the ETL and absorber
layer thicknesses. Furthermore, the impact of the variation of the
series and shunt resistances of these SC structures are investigated.
For deeper insights, the C–V plots, generation and recombination rates, J–V curves, and quantum efficiency plots are analyzed for
the investigated configurations.