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

• Published in: Journal of physics. Condensed matter 2024-11, Vol.36 (44), p.445902
• Main Authors: Bafekry, A, Faraji, M, Abdolahzadeh Ziabari, A, Javad Musavi, S, Fadlallah, M M, Ghergherehchi, M, Soo Chang, Gap
• Format: Article
• Language: English
• Subjects: atomic doping; electronic and magnetic properties; puckered penta-like PdPSe monolayer; study; vacancy defects
• ISSN: 0953-8984; 1361-648X
• DOI: 10.1088/1361-648X/ad69ec

The experimental knowledge of two-dimensional penta-like PdPSe monolayer is largely based on a recent publication (Li 2021 . 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 . 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.