Density functional theory study of different metal dopants influence on the structural and electronic properties of a tetragonal α-PbO

Abstract

In this work, using the Quantum ESPRESSO package, density functional theory was used to study the effects of different metal dopants on the structural and electronic properties of tetragonal α-PbO. Tetragonal α-PbO has attracted attention due to its application in various optoelectronic devices. However, in order to apply it in these technologies suitably, its properties have to be improved since it has low electronic conductivity. In this study, nine different metals from alkali metals, p-block metals, and 3d-transition metals have been used as dopants to investigate its electronic properties. Moreover, the performance of four pseudopotentials was tested. Via the partial density of state and band structure calculations, an indirect bandgap was found for pristine α-PbO. The generalized gradient approximation of the Perdew–Burke–Ernzerhof exchange correlation with ultrasoft pseudopotential gives 1.75 eV for pristine α-PbO, which decreased during the incorporation of different metal dopants. Depending on the position of the Fermi level and impurity energy level in metal doping, the n- or p-type conductivity has been identified. The calculated partial density of states shows the contribution of orbital states of dopants to the partial density of states. The valence band maximum is mainly made of O-2p states whereas the conduction band minimum is dominated by Pb-6p states in undoped α-PbO. The calculated lattice constants were a = b = 3.997 Å and c = 5.220 Å, which are in best agreement with the experimental values. The computational study verified that doping various metals had a significant effect on the structural and electronic properties of α-PbO.

Facile synthesis of different metals doped α-PbO nanoparticles for photocatalytic degradation of Methylene Blue dye

“…The α-PbO nanoparticle is red, has a tetragonal structure, and is known as litharge. The β-PbO nanoparticle is yellow, orthorhombic structure, and is also known as a massicot [23]. PbO nanoparticles have a wide range of applications such as energy storage devices, luminescence materials, gas sensors, as modifiers in glass, lead crystals, pigments, nanoelectronic devices, lead glazes, UV blockers, as pigments, and decorative potteries [24][25][26][27][28].…”

Experimental and computational study of metal oxide nanoparticles for the photocatalytic degradation of organic pollutants: a review

“…Lead oxide has attracted attention due to its good reactivity, cost-effectiveness, experimental simplicity, and recyclability. 40,246 Lead oxide exists in Pb 4+ (PbO 2 ) and Pb 2+ (PbO) oxidation states. PbO 2 is mainly used as electrode materials in lead-acid battery, which is used in motor vehicles as internal combustion engines.…”

Lead Monoxide Nanostructures for Nanophotonics: A Review

“…munity of optoelectronics/photonics [17][18][19][20][85][86][87]. As we know, the structure-proper relationship of nanostructures has a great effect on the practical application.…”

“…In comparison to the bulk PbO, PbO nanostructures display intriguing properties due to the quantum confinement effect, which makes them hold great promise in the community of optoelectronics/photonics [ 17 , 18 , 19 , 20 , 85 , 86 , 87 ]. As we know, the structure–property relationship of nanostructures has a great effect on the practical application.…”