A crystalline triazine organic framework (CTF-1) has been synthesized experimentally (Angewandte International Edition chemie, 2007, 47, 3450–345). However, there are few researches on it as a photocatalyst. The electronic structure and optical properties of CTF-1 were studied by first-principles calculations. Through the band edge and the absorption spectrum of CTF-1, we found that it can be used as organic photocatalyst. In addition, we have also found that the use of multilayer stacking and increasing nitrogen content can effectively reduce the band gap, and improve the range of light absorption.

中文翻译：

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晶体三嗪有机骨架在能源中的潜在应用：水的光催化分解

已经通过实验合成了结晶三嗪有机骨架 (CTF-1) (Angewandte International Edition chemie, 2007, 47, 3450–345)。然而，关于它作为光催化剂的研究很少。通过第一性原理计算研究了CTF-1的电子结构和光学性质。通过CTF-1的带边和吸收光谱，我们发现它可以用作有机光催化剂。此外，我们还发现采用多层堆叠和增加氮含量可以有效降低带隙，提高光吸收范围。