Ab-initio and density functional theory (DFT) computational study of the effect of fluorine on the electronic, optical, thermodynamic, hole and electron transport properties of the circumanthracene molecule.

ABSTRACT: In this paper, a systematic study of the electronic, optical, thermodynamic, optoelectronic, and nonlinear optical properties with RHF, B3LYP, wB97XD and BPBE methods using the cc-pVDZ basis set have been described to investigate the influence of fluorine (F) atom, which is an electron donor, on the circumanthracene (C₄₀H₁₆). Global reactivity descriptors, hole and electron transport properties were also calculated and compared with other studies on the same molecule. DFT/B3LYP results show that the undoped C₄₀H₁₆ molecule (Egap = 2.135 eV) and its fluorine-doped derivatives (C₄₀F₁₆ and C₄₀H₁₀F₆) are semiconducting materials. However, doping the C₄₀H₁₆ molecule with the

SUBMITTER: Tsague LF 

PROVIDER: S-EPMC10558915 | biostudies-literature | 2023 Sep

REPOSITORIES: biostudies-literature