Bafekry A, Faraji M, Abdolahzadeh Ziabari A, Javad Musavi S, Fadlallah M M, Ghergherehchi M, Soo Chang Gap
Department of Physics, University of Guilan, Rasht 41335-1914, Iran.
Micro and Nanotechnology Graduate Program, TOBB University of Economics and Technology, Sogutozu Caddesi No 43 Sogutozu, Ankara 06560, Turkey.
J Phys Condens Matter. 2024 Aug 8;36(44). doi: 10.1088/1361-648X/ad69ec.
The experimental knowledge of two-dimensional penta-like PdPSe monolayer is largely based on a recent publication (Li2021. 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.
二维类五边形PdPSe单层的实验知识很大程度上基于最近的一篇出版物（Li2021. 2102541）。因此，我们研究的目的是通过第一性原理计算来探索空位缺陷和替代掺杂对新型五边形PdPSe单层电子性质的影响。类五边形PdPSe是一种间接带隙为1.40 eV的半导体。我们表明，Pd和Se空位缺陷结构分别是带隙为1.10 eV和0.95 eV的半导体。而P单空位和双空位缺陷结构是金属。用Ag（在Pd位点）和Si（在P位点）掺杂将PdPSe转变为非磁性金属单层，而用Rh（在Pd位点）、Se（在P位点）和As（在Se位点）掺杂将其转变为磁矩为1的稀磁半导体。用Pt（在Pd位点）、As（在P位点）、S和Te（在Se位点）掺杂是带隙约为1.2 eV的间接半导体。我们进行这项理论研究是为了激励许多实验人员关注包含不同杂质的类五边形PdPSe单层生长，并通过缺陷工程来调整新型二维材料（PdPSe）的性质，以用于先进的纳米电子应用。
