Exploring the multifaceted properties of BC3 semiconductor monolayer: Insights from density functional theory

Abstract

This study presents the first investigation of BC${}_3$ semiconductor monolayer using DFT to reveal its electronic, thermal, and optical characteristics. Phonon band structure and ab-initio molecular dynamics simulations provide evidence that BC${}_3$ semiconductor monolayer has the characteristics of a dynamically and thermally stable structure. The electronic band structure of the BC${}_3$ monolayer is studied, revealing a direct band gap and the electron charge distribution indicates dominant covalent bonds in the structure. Analysis of thermal properties, such as entropy, heat capacity, and thermal conductivity, at different temperatures, demonstrated that the BC${}_3$ monolayer displays substantial lattice thermal conductivity. The optical behavior of BC${}_3$ in reaction to infrared light is characterized by notable fluctuations in the refractive index and optical conductivity. The existence of a prominent peak with high intensity in the dielectric function indicates significant absorption in the infrared range, emphasizing the material’s potential for applications in optoelectronics and energy harvesting. The results emphasize the promise of the BC${}_3$ semiconductor monolayer as a versatile substance for cutting-edge optoelectronic applications, which will contribute to improvements in infrared technology and other related sectors.