Role of surface defects on the adsorption of poly(9-vinylcarbazole) on TiO2 using the monomer as a donor:acceptor model

On the Donor: Acceptor Features for Poly(3-hexylthiophene): TiO2 Quantum Dots Hybrid Materials Obtained via Water Vapor Flow Assisted Sol-Gel Growth

“…In order to discuss the electronic structure of the system, we compute the density of electronic states (DOS) for the 3M:TiO 2 system as shown in the upper panel of Figure 5 . The DOS for the 3M:TiO 2 system presents a similarity with the typical DOS observed for the isolated TiO 2 (101) system, characterized by a typical n-type semiconductor behavior with a main contribution of oxygen (O-p states) and titanium (Ti-d states) for the valence and conduction band, respectively [ 55 ].…”

Understanding the prototype catalyst TiO2 surface with the help of density functional theory calculation

“…Hydrogen bond networks play an important role in the adsorption of ornidazole and metronidazole. N3 was also the best site for the adsorption of 1,3‐thiazol‐2‐amine on anatase TiO 2 (001) and (101) surfaces, as detailed by Farrokhpour et al 278 For the adsorption of 9‐vinylcarbazole (VK) 282 on anatase TiO 2 (101) surface, it was found that the O v is beneficial for the adsorption and also yield a lower energy difference between the LUMO level of VK and the CB, which indicates easier injection of electrons from VK toward the TiO 2 ‐O surface.…”

Hybrid Organic-Inorganic Materials and Interfaces With Mixed Ionic-Electronic Transport Properties: Advances in Experimental and Theoretical Approaches

“… (A) AIMD calculations showing the Li + - ClO 4 − ionic-pair dissociation for an h OI interface based on polyacrylonitrile (PAN) and titanate surface (HTNT) [ Portion of figure adapted/altered minimally with permission from American Chemical Society ] ( Pignanelli et al, 2018a ). (B) DFT calculations showing the electronic charge transfer interactions between vinyl carbazole monomer (PVK) and TiO 2 surface including oxygen vacancies (TiO 2-x ) [ Portion of figure adapted/altered minimally with permission from Elsevier ] ( Mombrú et al, 2019b ). (C) AIMD calculations showing the probability density of Li + spatial occupancy and the elongation feature of probability density along the migration channel with the corresponding isosurfaces for LLZO and LATP [ Portion of figure adapted/altered minimally with permission from Nature Publishing Group ] ( He et al, 2017 ).…”

“…For instance, DFT studies on the electronic interactions of tetrafluoro-tetracyanoquinodimethane (F4-TCNQ)/ZnO surfaces ( Xu et al, 2013 ), hexafluoro-tetracyano-naphthoquinodimethane (F6-TCNNQ)/ZnO surfaces ( Schöttner et al, 2020 ), oligothiophenes and ZnO (and In-doped SnO 2 ) surfaces ( Timpel et al, 2020 ) has shed some light on the work function and other relevant electronic properties of these h OI interfaces. Other DFT studies on the electronic interactions between larger and more complex systems such as polyaniline oligomer/graphene oxide quantum dots (GQD) including edge functionalization ( Mombrú et al, 2017c ) and vinyl carbazole monomer/TiO 2 surfaces including oxygen and titanium vacancy defects ( Mombrú et al, 2019a ; Mombrú et al, 2019b ) has shown interesting features on the electronic properties evidencing the relevance of using more realistic models as depicted in Figure 2B . For instance, the difference between the LUMO level of vinyl carbazole and the conduction band of TiO 2 surface with oxygen vacancies decreases thus favoring the energy barrier associated with the charge injection at this h OI interface ( Mombrú et al, 2019b ).…”

“…Other DFT studies on the electronic interactions between larger and more complex systems such as polyaniline oligomer/graphene oxide quantum dots (GQD) including edge functionalization ( Mombrú et al, 2017c ) and vinyl carbazole monomer/TiO 2 surfaces including oxygen and titanium vacancy defects ( Mombrú et al, 2019a ; Mombrú et al, 2019b ) has shown interesting features on the electronic properties evidencing the relevance of using more realistic models as depicted in Figure 2B . For instance, the difference between the LUMO level of vinyl carbazole and the conduction band of TiO 2 surface with oxygen vacancies decreases thus favoring the energy barrier associated with the charge injection at this h OI interface ( Mombrú et al, 2019b ).…”