TY - JOUR
T1 - Efficient Electron Hopping Transport through Azurin-Based Junctions
AU - Roldán-Piñero, Carlos
AU - Romero-Muñiz, Carlos
AU - Díez-Pérez, Ismael
AU - Vilhena, J. G.
AU - Pérez, Rubén
AU - Cuevas, Juan Carlos
AU - Zotti, Linda A.
N1 - Funding Information:
L.A.Z. is grateful for the financial support from MCIN/AEI/10.13039/501100011033 (Grant PID2021-125604NB-I00). C.R.P. and L.A.Z. acknowledge financial support from the Universidad Autónoma de Madrid/Comunidad de Madrid (Grant No. SI3/PJI/2021- 00191). J.C.C. acknowledges funding from the Spanish Ministry of Science and Innovation (PID2020-114880GB-I00). C.R.-M. acknowledges financial support by the Ramón y Cajal program of the Spanish Ministry of Science and Innovation (ref. RYC2021-031176-I). I.D.-P. thanks support from the European Research Council (ERC) under the European Union Horizon 2020 research and innovation program (Grant Agreement ERC Fields4CAT-772391) and from UKRI-BBSRC BB/X002810/1. J.G.V. acknowledges funding from the Spanish CM “Talento Program” (Project No. 2020-T1/ND-20306), and the Spanish Ministerio de Ciencia e Innovación (Grant Nos. PID2020-113722RJ-I00 and TED2021-132219A-I00). R.P. acknowledges support from the Ministerio de Ciencia e Innovación (MCIN) through the Project PID2020-115864RB-I00 and the “María de Maeztu” Programme for Units of Excellence in R &D (Grant No. CEX2018-000805-M). We thank Francesca Marchetti for fruitful discussions and Spiros Skourtis for help with the effective coupling methods.
Publisher Copyright:
© 2023 The Authors. Published by American Chemical Society.
PY - 2023/12/14
Y1 - 2023/12/14
N2 - We conducted a theoretical study of electron transport through junctions of the blue-copper azurin from Pseudomonas aeruginosa. We found that single-site hopping can lead to either higher or lower current values compared to fully coherent transport. This depends on the structural details of the junctions as well as the alignment of the protein orbitals. Moreover, we show how the asymmetry of the IV curves can be affected by the position of the tip in the junction and that, under specific conditions, such a hopping mechanism is consistent with a fairly low temperature dependence of the current. Finally, we show that increasing the number of hopping sites leads to higher hopping currents. Our findings, from fully quantum calculations, provide deep insight to help guide the interpretation of experimental IV curves on highly complex systems.
AB - We conducted a theoretical study of electron transport through junctions of the blue-copper azurin from Pseudomonas aeruginosa. We found that single-site hopping can lead to either higher or lower current values compared to fully coherent transport. This depends on the structural details of the junctions as well as the alignment of the protein orbitals. Moreover, we show how the asymmetry of the IV curves can be affected by the position of the tip in the junction and that, under specific conditions, such a hopping mechanism is consistent with a fairly low temperature dependence of the current. Finally, we show that increasing the number of hopping sites leads to higher hopping currents. Our findings, from fully quantum calculations, provide deep insight to help guide the interpretation of experimental IV curves on highly complex systems.
UR - http://www.scopus.com/inward/record.url?scp=85180014199&partnerID=8YFLogxK
U2 - 10.1021/acs.jpclett.3c02702
DO - 10.1021/acs.jpclett.3c02702
M3 - Article
C2 - 38059566
AN - SCOPUS:85180014199
SN - 1948-7185
VL - 14
SP - 11242
EP - 11249
JO - Journal of physical chemistry letters
JF - Journal of physical chemistry letters
IS - 49
ER -