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 [P. Li et al., Adv. Mater., 2102541 (2021)]. 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 (atsite Se) convert it to diluted magnetic semiconductors with the magnetic moment of 1 µB. 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. 
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