Effects of vacancy defects and atomic doping on the electronic and magnetic properties of puckered penta-like PdPSe monolayer: an Ab initio study

The experimental knowledge of two-dimensional penta-like PdPSe monolayer is largely based on a recent publication (Li et al 2021 Adv. Mater. 2102541). Therefore, the aim of our research is consequently to explore the effect of vacancy defects and substitutional doping on the electronic properties of the novel penta-PdPSe monolayer by using first-principles calculations. Penta-like PdPSe is a semiconductor with an indirect bandgap of 1.40 eV. We show that Pd and Se vacancy defected structures are semiconductors with band gaps of 1.10 eV and 0.95 eV respectively. While P single vacancy and double vacancy defected structures are metals. The doping with Ag (at Pd site) and Si (at P site) convert the PdPSe to nonmagnetic metallic monolayer while the doping with Rh (at Pd site), Se (at P site) and As (at site Se) convert it to diluted magnetic semiconductors with the magnetic moment of 1 µ_B. The doping with Pt (at the Pd site), As (at the P site), S and Te (at Se site) are indirect semiconductors with a bandgap of ∼1.2 eV. We undertook this theoretical study to inspire many experimentalists to focus on penta-like PdPSe monolayer growth incorporating different impurities and by defect engineering to tune the novel two dimensional materials (PdPSe) properties for the advanced nanoelectronic application.