Exploring Low Internal Reorganization Energies for Silicene Nanoclusters

Abstract

High-performance materials rely on small reorganization energies to facilitate both charge separation and charge transport. Here, we performed DFT calculations to predict small reorganization energies of rectangular silicene nanoclusters with hydrogen-passivated edges denoted by H-SiNC. We observe that across all geometries, H-SiNCs feature large electron

Development of a MATLAB Algorithm for Calculating Reorganization Energy Utilizing Rectilinear Normal Mode Displacements: Investigation of the Effect of Substituents on Electron and Hole Reorganization Energies of Styryl‐Capped Silicon Quantum Dots

“…It was further found that the reorganization energies for electron and hole transfer were roughly linearly dependent upon the reciprocal of the number of Si atoms in the Si QDs with slopes of 1.32 × 10 4 meV and 1.21 × 10 4 meV, respectively, as shown in Figure 6. This is consistent with the previously reported relationship for reorganization energy in CdSe dots and Si QDs 39,42,43 . These quantitative relationships make it possible to predict the charge transfer reorganization energies of Si QDs whose diameters has been experimentally confirmed.…”

“…This is consistent with the previously reported relationship for reorganization energy in CdSe dots and Si QDs. 39,42,43 These quantitative relationships make it possible to predict the charge transfer reorganization energies of Si QDs whose diameters has been experimentally confirmed. Our calculated electron and hole transfer reorganization energies of Si QD with a diameter of 1.03 nm (Si 35 H 36 ) were compared to those calculated for Si QD with the same diameter (Si 35 H 36 ) using the ab initio calculation reported previously.…”

“…This was due to the extended π ‐conjugation of such molecules. The effect of the orbital distribution on reorganization energy will be the same for defect‐free crystalline quantum dots 39 . Based on the above background knowledge, we investigated the effect of the Si QD diameter on the charge transfer reorganization energies.…”

“…It is known that the simplest, most straightforward way to reduce the charge transfer reorganization energies is to spread the charge across more atoms. 39 For instance, in phenacenes, the reorganization energy decreased as the number of inserted phenyl rings increased. 40 A tendency to decrease reorganization energy with increasing phenyl ring was also observed in aryl substituted silacyclopentadienes.…”

“…The effect of the orbital distribution on reorganization energy will be the same for defect-free crystalline quantum dots. 39 Based on the above background knowledge, we investigated the effect of the Si QD diameter on the charge transfer reorganization energies. The electron and hole transfer reorganization energies of hydride-terminated Si QD with a diameter of 0.55 nm (Si 10 H 16 ) to 1.34 nm (Si 87 H 76 ) were evaluated.…”