Computational Investigation on the Electronic Structure and Functionalities of a Thiophene-Based Covalent Triazine Framework.

ABSTRACT: Using the state-of-the-art theoretical method, we have investigated the electronic and optical properties of a thiophene-based covalent triazine framework (TBCTF). We have found that TBCTF is a direct band gap semiconductor. Our calculations reveal that constitutional isomerism is a tool for band gap tuning. The variation of band gap can be achieved by the bilayer TBCTF formation and further can be tuned by the z-axial strain. We have designed a new two-dimensional van der Waals heterostructure g-ZnO/TBCTF, which shows type-II band alignment, ensuring effective separation of photogenerated electron-hole pairs. This composite system also exhibits enhanced absorption in the visible range compared to that of individual g-ZnO and TBCTF monolayers. Therefore, this composite system may fi

SUBMITTER: Ball B 

PROVIDER: S-EPMC6648783 | biostudies-literature | 2019 Feb

REPOSITORIES: biostudies-literature