Layer-Parity-Driven Electronic and Optical Properties in Two-Dimensional PbTe Slabs
Nandhakumar Eswaramoorthy; Joelin C; Arulmurugan Gnanasekaran; Gloria Cárdenas-Jirón; Javier J. Santaella; Ismael González-Ramírez; S. Rajesh; N. Senthilkumar; T. Raguram; Sambasivam Sangaraju; Kamatchi Rajaram
1 Centre for Applied Nanomaterials, Chennai Institute of Technology, Chennai-600 069, Tamil Nadu, India. 2 Division of Physical Sciences, Karunya Institute of Technology and Sciences, Coimbatore 641 114, India. 3 School of Mechanical Engineering, Vellore Institute of Technology, Vellore-641014, Tamil Nadu, India. 4 Laboratory of Theoretical Chemistry, Faculty of Chemistry and Biology, University of Santiago de Chile (USACH), Santiago, Chile. 5 Laboratory of Physical Chemistry and Solid-State Electrochemistry, Faculty of Chemistry and Biology, University of Santiago de Chile (USACH), Santiago, Chile. 6 National Water and Energy Center, United Arab Emirates University, Al Ain 15551, United Arab Emirates.
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Abstract
PbTe slabs with 2–7 atomic layers were investigated using DFT to evaluate thickness- and layer-parity-dependent electronic and optical properties. Tuned HSE calculations including SOC revealed distinct band-gap trends for even- and odd-layer systems, with Te 5p and Pb 6p states dominating the valence and conduction regions, respectively. The optical response also showed a clear parity dependence, with even-layer slabs exhibiting stronger absorption and odd-layer slabs displaying spectral shifts toward longer wavelengths. These results highlight layer thickness and parity as key parameters for tuning the optoelectronic behavior of ultrathin PbTe systems.