DFT-Based Study of TlX and BX (X= N, P, As) Compounds: A Comparative Insight into Structural, Electronic, and Optical Behavior
Abstract
This work presents a detailed theoretical investigation of the structural, electronic, and optical properties of thallium-based (TlX) and boron-based (BX) compounds, where X = N, P, As, within the zinc-blende crystal structure. First-principles calculations were performed using density functional theory (DFT) within the generalized gradient approximation (GGA). The obtained results reveal that Tl-based compounds exhibit lower total energies compared to BX compounds, indicating higher structural stability. In terms of electronic behavior, BX compounds maintain their semiconducting nature. In contrast, TlX compounds show metallic or near-metallic characteristics due to the absence of an energy gap at the Fermi level. Furthermore, optical investigations demonstrate that TlX compounds possess higher static refractive indices and stronger absorption features in the low-energy region. These findings highlight the potential of Tl-based compounds for future applications in optoelectronic and photonic devices. Overall, this comparative study provides valuable insights for the design of advanced materials for electronic and energy-related technologies.
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