Dependence of hot electron transfer on surface coverage and adsorbate species at semiconductor–molecule interfaces
Literature Information
Lesheng Li, Yosuke Kanai
Developing a molecular-level understanding of how a hot electron transfer process can be enhanced at semiconductor–molecule interfaces is central to advancing various future technologies. Using first-principles quantum dynamics simulations, we investigate how surface coverage and molecular adsorbate species influence the hot electron transfer at semiconductor–molecule interfaces. Counterintuitively, hot electron transfer from the semiconductor to molecules was found to be lessened with increased surface coverage because the inter-molecular interaction changes nonadiabatic couplings across the semiconductor and adsorbed molecules. The adsorbate molecular species itself was found to be an important factor in hot electron transfer not simply because of the energy level alignments at the interface, but also because the transfer is quite sensitive to nonadiabatic couplings. Our work shows that relatively minor variations of the couplings could lead to significant changes in hot electron transfer characteristics at semiconductor–molecule interfaces. Controlling nonadiabatic couplings must be part of developing a molecular-level “design principle” for enhancing hot electron transfer in addition to the well-recognized importance of energy level alignments.
Related Literature
Li deposition and desolvation with electron transfer at a silicon/propylene-carbonate interface: transition-state and free-energy profiles by large-scale first-principles molecular dynamics
Tsukuru Ohwaki, Taisuke Ozaki, Yukihiro Okuno, Hideto Imai, Minoru Otani
DOI: 10.1039/C7CP08569A
Interaction of H2O with CO: potential energy surface, bound states and scattering calculations
Y. N. Kalugina, A. Faure, A. van der Avoird, K. Walker, F. Lique
DOI: 10.1039/C7CP06275C
Full dimensional potential energy surface and low temperature dynamics of the H2CO + OH → HCO + H2O reaction
Alexandre Zanchet, Pablo del Mazo, Alfredo Aguado, Octavio Roncero, André Canosa, Marcelino Agúndez, José Cernicharo
DOI: 10.1039/C7CP05307J
Ultrafast coherent vibrational dynamics in dimethyl methylphosphonate radical cation
Derrick Ampadu Boateng, Gennady L. Gutsev, Puru Jena, Katharine Moore Tibbetts
DOI: 10.1039/C7CP07261A
Mobilities of iodide anions in aqueous solutions for applications in natural dye-sensitized solar cells
Giuseppe Cassone, Giuseppe Calogero, Jiri Sponer, Franz Saija
DOI: 10.1039/C8CP01155A
The effect of copper on the redox behaviour of iron oxide for chemical-looping hydrogen production probed by in situ X-ray absorption spectroscopy
Nur Sena Yüzbasi, Paula M. Abdala, Qasim Imtiaz, Sung Min Kim, Agnieszka M. Kierzkowska, Andac Armutlulu, Wouter van Beek, Christoph R. Müller
DOI: 10.1039/C8CP01309H
A systematic examination of classical and multi-center bonding in heteroborane clusters
Petr Melichar, Drahomír Hnyk, Jindřich Fanfrlík
DOI: 10.1039/C7CP07422K
Osmotic contribution to the flow-driven tube formation of copper–phosphate and copper–silicate chemical gardens
Evelin Rauscher, Gábor Schuszter, Bíborka Bohner, Ágota Tóth, Dezső Horváth
DOI: 10.1039/C7CP08282G
Spectral and energy transfer in Bi3+–Ren+ (n = 2, 3, 4) co-doped phosphors: extended optical applications
Jung Hyun Jeong
DOI: 10.1039/C8CP00433A
Time-dependent changes in the growth of ultrathin ionic liquid films on Ag(111)
Matthias Lexow, Timo Talwar, Bettina S. J. Heller, Benjamin May, Radha G. Bhuin, Florian Maier, Hans-Peter Steinrück
DOI: 10.1039/C8CP01411F
You might also like
What are the main uses of 1-(3-Aminophenyl)-3-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-(2-pyridinyl)-2,3-dihydro-1H-1,4-benzodiazepin-3-yl]urea (CAS: 155412-88-7)?
This compound is mainly used as an intermediate in the synthesis of antipsychoti...
How should waste containing 1-(D-Ribofuranosyl)-1,4-dihydro-3-pyridinecarboxamide (CAS: 19132-12-8) be handled?
Waste containing 1-(D-Ribofuranosyl)-1,4-dihydro-3-pyridinecarboxamide (CAS: 191...
What regulatory guidelines apply to 2-Methyl-2-propanyl 3-bromo-3-(hydroxymethyl)-1-azetidinecarboxylate (CAS: 2007919-81-3)?
2-Methyl-2-propanyl 3-bromo-3-(hydroxymethyl)-1-azetidinecarboxylate (CAS: 20079...
What is N-(4-Chloro-2-pyridinyl)acetamide (CAS: 245056-66-0)?
N-(4-Chloro-2-pyridinyl)acetamide (CAS: 245056-66-0) is a chemical compound with...
What is 5-Chloro-2-hydroxybenzoic acid (CAS: 321-14-2)?
5-Chloro-2-hydroxybenzoic acid, also known as 5-chlorosalicylic acid, is an arom...
What precautions should be taken when handling 1,1-Dichloro-1-fluoroethane (CAS: 1717-00-6)?
When handling 1,1-Dichloro-1-fluoroethane (CAS: 1717-00-6), it is important to u...
What are the physical and chemical properties of Fmoc-(2S,3R)-3-phenylpyrrolidine-2-carboxylic acid (CAS: 281655-32-1)?
Fmoc-(2S,3R)-3-phenylpyrrolidine-2-carboxylic acid is a white crystalline solid ...
What are the main uses of 4-Amino-5-bromo-2-pyridinecarboxylic acid (CAS: 1363381-01-4)?
4-Amino-5-bromo-2-pyridinecarboxylic acid is primarily used as a precursor in th...
What precautions should be taken when handling (S)-tert-butyl 2-((2-(4-bromophenyl)-2-oxoethyl)carbamoyl)pyrrolidine-1-carboxylate (CAS: 1007881-98-2)?
Handling this compound should be done with personal protective equipment (PPE) i...
What precautions should be taken when handling 8-bromo-2,2-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-3-one (CAS: 688363-73-7)?
When handling 8-bromo-2,2-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-3-one, use prop...
Source Journal
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.














![5-Methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-amine structure 5-Methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-amine structure](https://static.chemtradehub.com/structs/122/1227210-33-4-8d64.webp)