Strongly Bound Frenkel Excitons on TiO2 Nanoparticles: An Evolutionary and DFT Approach
Oscar Olvera-Neria,
Raúl García-Cruz,
Julio Gonzalez-Torres
et al.
Abstract:An evolutionary algorithm was employed to locate the global minimum of TiO2n nanoparticles with n=2–20. More than 61,000 structures were calculated with a semiempirical method and reoptimized using density functional theory. The exciton binding energy of TiO2 nanoparticles was determined through the fundamental and optical band gap. Frenkel exciton energy scales as EB eV=8.07/n0.85, resulting in strongly bound excitons of 0.132–1.2 eV for about 1.4 nm nanoparticles. Although the exciton energy decreases with t… Show more
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