NettetThe reorganization energy is important for the efficient charge generation and transportation, the smaller it's value the greater the charge transport, V OC and FF [16][17] [18]. Nettet15. feb. 2024 · Specifically, the implement of sp 3 oxygen junction can not only break π-conjugation and facilitate appropriate HOMO energy level of −5.41 eV for monolayer-modified ITO, but also achieve small hole-reorganization energy by reducing the torsion angle changes between neighboring donor moieties, thereby leading to the matched …
Reorganization energy for hole and electron transfer of poly(3 ...
Nettet12. mar. 2024 · Hole mobilities of compounds with the lowest 130 reorganization energy were further processed by applying combined DFT and molecular dynamics (MD) methods. The highest mobility calculated was 1.02 and 9.65 cm 2 /(V s) based on percolation and disorder theory, respectively, for compounds containing selenium … Nettet7. sep. 2024 · The internal recombination energy is obtained from the adiabatic potential energy surface of the system. λ is evaluated with (6) λ h = IP-HEP (7) λ e = EEP-EA … reflections 1 puc
Improving optoelectronic and charge transport properties of …
Nettet3. jun. 2024 · 2.1 Reorganization energy in the Marcus theory The reorganization energy is a critical quantity in ET theory. It is the energy required to reach the relaxed product … Nettet22. jan. 2024 · The hole reorganization energy (λ h), electron reorganization energy (λ e), vertical ionization potential (IP V), adiabatic ionization potential (IP A), adiabatic electronic affinity (EA A), vertical electronic affinity (EA V), hole extraction potential (HEP), and electron extraction potential (EEP) can be calculated as follows: Nettet1. aug. 2024 · The reorganization energy of carriers is an important parameter for influencing the charge transport properties [40]. Usually, lower reorganization energy could lead to higher carrier mobility. All the Y-series molecules show similar λ h of ~0.17 eV, while the λ e of Y6-BO-4Cl (~0.12 eV) is notably lower than other Y molecules … reflections - toshifumi hinata