Multifunctionalities of an Azine-Linked Covalent Organic Framework: From Nanoelectronics to Nitroexplosive Detection and Conductance Switching

摘要

By using the state-of-the-art theoretical method, we have investigated the electronic structures of recently synthesized two-dimensional azine-linked covalent organic framework (ACOF-1). Our result indicates that ACOF-1 is a direct band gap semiconductor, suggesting useful application in nanoelectronics. Its one-dimensional (1D) structure also exhibits semiconducting properties. Furthermore, this azine-linked COF is found to be practically useful for selective sensing of nitroaromatics over nitroaliphatics. Lastly, our calculations reveal a more realizable way for using two tautomers of ATFG-COF, a derivative of ACOF-1, in conductance switching device by means of transport property calculation. Therefore, our present study may provide a guideline for multifunctionalities of azine-linked COF (ACOF-1).