Electronic and optical properties of the Covalent Triazine-based Framework-1: First-principles calculations
Electronic and optical properties of the Covalent Triazine-based Framework-1 (CTF-N) are determined using density functional theory implemented in the Quantum ESPRESSO program. In the present work, CTF-N was modified by replacing all N atoms with either P, As or Sb atoms, symbolized as CTF-P, CTF-As, and CTF-Sb, respectively. The energy gaps of the corresponding systems were evaluated. Our results revealed that the energy gap trend decreased as atomic radius was increased. These values were 2.02, 0.69, 0.22, and 0eV for CTF-N, CTF-P, CTF-As and CTF-Sb, respectively. By changing the concentration of either P or As in CTF-N, a non-linear relationship between energy gap and concentrations of P and As was found.
covalent triazine-based framework-1 density functional theory optical band gap