Along with the first-principles DFT, the larger system size using force-field-based molecular dynamics (MD) simulations can pave the way for the thermodynamic stability and fracture patterns of qHPC 60 and qTPC 60 . Nevertheless, the doping effect on structural integrity with thermodynamic stability can impact their performance in their application as a new generation of carbon functional nanomaterials. In this regard, the mechanical and thermal stability of qHPC 60 , qHP C 58 B 1 N 1 and qHP C 54 B 3 N 3 were systematically investigated in the scope of fully-atomistic force-fieldbased molecular dynamics simulations. A heating ramp protocol simulations were performed to obtain the melting point, and the mechanical behaviour was studied using the stress-strain relationship. The calculated Young Modulus agree with the experimental and theoretical findings. This article primarily focuses on a comprehensive analysis of the properties of qHPC 60 (System-I) and qHP C 58 B 1 N 1 (with the highest mobility) (System-II), and qHP C 54 B 3 N 3 (System III) polymeric sheets, demonstrating unique characteristics. We present the calculation methodology, detailing the DFT methods and classical simulations. The Results and Discussion section explores the doped materials' structural and lattice dynamic stability. We examine the electronic band structure and projected density of the nanosheets' states, analyzing their mechanical and optical properties and comparing them with polymeric fullerene. Finally, we provide a concise summary of the significant findings obtained in this study.