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Description
Pentagonal two-dimensional ternary monolayer represent a promising category of materials with distinctive features and a wide array of potential applications. In our work, we have utilized first-principles density functional theory (DFT) calculations using quantum espresso code to identify a novel pentagonal structure, denoted as p-CPN. This newly discovered p-CPN exhibits robust geometric, thermodynamic and mechanical stability, making it a compelling candidate for experimental exploration. Furthermore, this p-CPN demonstrates an indirect bandgap semiconductor behavior, which can be readily tuned by applying equi-biaxial strain.Its mechanical properties are isotropic in the x-y in-plane direction, endowing it with remarkable elasticity and exceptional strain tolerance. Moreover, the p-CPN show a notable anisotropic optical response characterized by strong absorption of ultraviolet (UV) light, low reflectivity, and small electron energy loss, making it a promising material for applications in optoelectronics and nanomechanics.
