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Defect engineering in two-dimensional pentagonal PdTe$_2$: Tuning electronic, optical, and magnetic properties by Sharma, Poonam; Roondhe, Vaishali; Shukla, Alok is a scholarly article available to read on EtoBox.

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Recently, the successful synthesis of the pentagonal form of PdTe$_{2}$ monolayer (\emph{p}-PdTe$_{2}$) was reported [Liu~\emph{et al.}, Nature Materials \textbf{23}, 1339 (2024)]. In this work, we present an extensive first-principles density-functional theory (DFT) based computational study of vacancies in this material. Our study covers the evolution of the electronic, optical, and magnetic properties of various defect configurations and compares those to the pristine monolayer (\emph{p}-PdTe$_{2}$). We find that V$_{Pd}$ (V$_{Te}$) is the most stable defect in the~\emph{p}-PdTe$_{2}$ monolayer in the Te-rich (Pd-rich) limit. The defects alter the electronic properties of the monolayer significantly, leading to changes in their magnetic and optical properties due to the emergence of midgap impurity states. The defect complex V$_{Pd+4Te}$ is found to induce spin-polarization in the system with a total magnetic moment of 1.87 $\mu_{B}$. The obtained low diffusion energy barriers of 1.13 eV (in-plane) and 0.063 eV (top-bottom) corresponding to V$_{Te}$ indicates its facile migration probability is higher in the top-bottom direction at room temperature, as revealed by AIMD simulatio

Author

Sharma, Poonam; Roondhe, Vaishali; Shukla, Alok

Published

2024

Language

EN