Relativistic band structure engineering and optical-thermoelectric properties enhancement in Ho-doped Pr2O3 (1.25%, 2.5%): A DFT-based GGA+U+SOC first-principles study for next-generation PC-LEDs applications

Abstract

This study presents a detailed computational analysis of holmium-doped praseodymium oxide (Ho doped-Pr₂O₃), focusing on changes in electronic structure, optical behavior, and thermoelectric performance at 1.25% (Ho–Pr₂O₃) and 2.5% (2Ho–Pr₂O₃) doping levels. Using DFT with GGA+U+SOC, the research explores how Ho doping alters Pr₂O₃'s properties. The band gap increased from 3.31 eV (pure) to 3.52 eV (1.25%) and then dropped to 3.33 eV (2.5%). Formation energy calculations confirmed the stability of the doped structures. Optical results showed preserved transparency in the visible range and improved UV absorption—ideal for phosphor-converted LEDs. Thermoelectric analysis revealed enhanced electrical conductivity and reduced thermal conductivity, though the Seebeck coefficient decreased, lowering the overall ZT value. These findings offer valuable insights into how rare-earth dopants like Ho can tune the optoelectronic and thermoelectric properties of lanthanide oxides, helping to guide the design of advanced materials for energy and photonic applications.