Comprehensive first-principles study of thermoelectric, electronic, optical, and stability properties in two-dimensional BiOCl

Density functional theory (DFT) serves as a first-principles calculation to thoroughly investigate the stability of the structure and analyze the thermoelectric, thermodynamic, electronic, and optical characteristics of the 2D BiOCl structure. The computation of formation energy, along with phonon dispersion and ab initio molecular dynamics (AIMD) outcomes, confirms the structural, dynamical, and thermal stability of the BiOCl material, respectively. The power factor is improved by a large Seebeck coefficient and relatively low electronic thermal conductivity, indicating the energy conversion capability of the material. The BiOCl behaves as a semiconductor with a 2.84 eV band gap (BPE) and 3.81 eV (HSE06) according to its electronic band structure and partial density of state (PDOS) analysis. Optical analysis of BiOCl reveals strong interactions in the range of visible to ultraviolet. BiOCl has high heat capacity because of the high phonon density of states, suggesting that it has superior thermal energy storage capability. It has comparatively poor lattice thermal conductivity. The increase in entropy and the stabilization of heat capacity at high temperatures indicate a shift towards a more disordered state. The results offer important insights into the potential of BiOCl for thermal management and optoelectronic applications.