An In-Depth First-Principles Study of the Structural, Stability, Electronic, Thermodynamic, and Optical Characteristics of Two-Dimensional BiBrO
Abstract
This study leverages DFT within the GGA framework to provide a thorough calculate of the stability, electronic properties, thermal performance, and optical responses of 2D BiBrO. The computed formation energy, along with phonon calulation findings and AIMD results, verifies the stable structural, dynamical and thermal stability of the BiBrO system. The 2D BiBrO material exhibits semiconducting behavior with a band gap of 2.42 eV, as confirmed by electronic band structure analysis. Optical properties analysis of BiBrO reveals powerful visible and ultraviolet (UV) light interaction, which supports its applications as a solar energy storage device. The large ability of BiBrO to store thermal energy is due to high heat capacity, because BiBrO has a greater phonon density of states. The entropy rises proportionally to the temperature which means that there is additional atomic disorder and more accessible microscopic states. Furthermore, the increase in entropy and the plateau in heat capacity at high temperatures imply a change toward a more disordered state, while yet allowing for effective thermal energy absorption. The low lattice thermal conductivity and smaller phonon group velocity of BiBrO are the characteristics that render the material useful in thermal insulation, while maintaining structural stability. These findings give critical information regarding how BiBrO may be used in energy storage systems as well as thermal barrier.
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