Abstract
Inspired by the experimental advances in synthesizing triphenylene (TP)-graphdiyne monolayer and tetracene (T), we use TP as node and T as linker to construct a porous 2D TP-T sheet. By using density functional theory, we find that the TP-T sheet is stable and exhibits a direct band gap of 2.1 eV, which can be tuned in the range of 0.55–2.08 eV through various techniques including uniaxial strain, doping with B, N, P, Si, Ge atoms, substituting hydrogens with fluorine atoms at different positions, and stacking the sheet in different configurations. Especially, the B-, P-, and Ge-doped TP-T sheets show a narrow band gap of 1.58, 1.53, and 1.08 eV, respectively. Moreover, fluorine-substituted sheets are significantly more stable than the hydrogen-bonded TP-T sheet, and the band gap changes with F-content and configuration, exhibiting flexibility in tuning the stability and properties.
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