First-Principle and Molecular Dynamics Calculations on Ultrathin Nanostructured Preseodymium Selenide

J Zhang and S Pan, RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY B, 19, 792-801 (2025).

DOI: 10.1134/S1990793125700496

The research on lanthanide selenides has experienced rapid developments during the past few years, largely due to their importance to basic research and promising applications originated from the unique 4f-electronic configuration. The structural, mechanical, electronic, and optical properties of PrSe2 have been investigated by means of first- principle calculations. In terms of electronic properties, detailed calculations and analyses were conducted on the band structure and density of states. We also calculated the real and imaginary parts of the dielectric function, absorption coefficient, extinction coefficient, reflectivity, and refractive index to analyze important optical properties in depth. PrSe2 has shown the good characteristics required for photovoltaic applications. Our results indicate that compound PrSe2 has some attractive electronic, and optical properties, making it suitable for engineering and device applications.

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