Stability, electronic and optical properties of buckled XO (X = Ge, Cu) graphenylene monolayers: A first-principles study

• Published in: Solid State Communications
• Main Author: Abdullahi Y.Z.; Ahmad S.; Hui R.C.Y.
• Format: Article
• Language: English
• Published: Elsevier Ltd 2024
• Online Access: https://www.scopus.com/inward/record.uri?eid=2-s2.0-85186956910&doi=10.1016%2fj.ssc.2024.115483&partnerID=40&md5=52772ae7b70faff872e1981ceb737033

The demand for sustainable semiconducting devices that can be used in various applications necessitates the development of revolutionary materials with multifunctional properties. Using van der Waals interactions corrected first-principles density functional theory (DFT) calculations, we propose porous g-XO (X = Ge, Cu) inorganic graphenylene monolayers. These monolayers extend the family of synthesized porous organic graphenylene materials. Stability checks reveal that the g-XO monolayers are energetically, mechanically, dynamically, and thermally stable. Additionally, g-GeO monolayer is auxetic 2D material. The auxetic property of g-GeO monolayer could be advantageous for important applications in mechanics and tissue engineering, electromechanical devices, and flexible electronics. Based on the HSE06 electronic band structure results, these g-CuO and g-GeO monolayers exhibit wide and ultra-wide indirect bandgap semiconducting properties, respectively. The satisfactory absorption coefficient of 104–105 cm−1 spanning the visible to UV region implies their potential for optoelectronics and UV shields applications. Our theoretical results provide a hints for the potential of these porous g-XO monolayers in energy harvesting/conversion, nanofiltration membranes, optoelectronic, thermoelectric, and flexible electronics. © 2024 Elsevier Ltd