TUNABLE ELECTRONIC AND MECHANICAL PROPERTIES OF BCN MONOLAYER UNDER STRAIN AND ELECTRIC FIELDS

Tóm tắt

This research uses first-principles calculations to investigate the structural stability, mechanical strength, and electronic properties of two-dimensional BCN monolayers. The study aims to understand how external perturbations like strain and electric fields influence the adaptability of BCN monolayers. The research employs Quantum Espresso software with advanced computational techniques such as the Perdew-Burke-Ernzerhof functional within the generalized gradient approximation and dynamic stability assessments through phonon dispersion. Key findings include the BCN monolayer's robust structural stability under dynamic, mechanical, and thermodynamic criteria and impressive mechanical strength, with maximum biaxial tensile stress reaching 25.73 N/m at 16% strain. Furthermore, the monolayer demonstrates a tunable direct band gap ranging from 0.90 eV to 1.747 eV under strain and a significant band gap reduction under electric fields, with a decrease of 79.55% at -1.0 V/Å. These insights underline the BCN monolayer's potential for applications in optoelectronic devices, flexible sensors, and field-controlled systems. The findings contribute valuable knowledge to material science, paving the way for future semiconductor technology and energy systems advancements.