In this paper, we study the structural, electronic and optical
properties of the inorganic solar perovskites XPbBr3 (X= Li or Na). We
applied the two methods: the density functional theory (DFT) and
time-dependent density-functional theory (TDDFT). In fact, we performed
the DFT method using the Quantum Espresso package. Also, the total
energies of the studied inorganic solar perovskites XPbBr3 (X= Li or Na)
have been deduced as a function of the lattice parameter a (Å). The two
calculation methods have been carried out under the GGA-PBE and
GGA-PBESol approximations. Moreover, the total and partial density of
states (DOS) and the band structure of the studied compounds have been
presented and discussed for the two cases: with and without the spin
orbit coupling (SOC) approximation. In addition, the DFT and TDDFT have
been explored in order to elaborate the structural, the electronic and
the optical properties of the inorganic perovskite CsPbI3 material for
solar cell applications. When using the GGA-PBESol method without SOC
approximation, we found a band gap energy value greater than that one
computed when adding the SOC correction. On the other hand, the optical
properties of the studied material have been studied. In particular, we
found that the inorganic solar Perovskite XPbBr3 (X=Li or Na) materials
exhibit a high transparency of the electromagnetic radiations in energy
range between 0 eV and 33 eV.
The electronic and optical properties of monovalent atom-doped ZnO monolayers: the density functional theory
