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Journal of Computational Electronics

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18-08-2024

Conductance characteristics of naphthopyran as a light-sensitive molecular optical junction: a joint NEGF-DFT and TD-DFT study

Authors: Vahidreza Darugar, Mohammad Vakili, Somayeh Heydari, Ali Reza Berenji

Published in: Journal of Computational Electronics | Issue 6/2024

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Abstract

Here, the electronic conductance characteristics of naphthopyran were studied using non-equilibrium Green’s function density functional theory (NEGF-DFT) and time-dependent density functional theory (TD-DFT) methods. When naphthopyran is exposed to UV or visible light, the specified structure can switch between its open and closed forms. Molecular geometries, surface material types (platinum, gold, and silver), switching ratios, gaps between HOMO and LUMO levels, transmission spectra, and PDOS at different bias voltages were studied. It was found that the conductance of naphthopyran changed from an off-state (high resistance) to an on-state (low resistance) when the molecular optical junction converted from the open to the closed configuration.

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Kumbasar, E.P.A., Morsunbul, S., Alır, S.: Photochromic Nanofibers. In: Lin, Tong (ed.) novel aspects of Nanofibers. InTech (2018). https://doi.org/10.5772/intechopen.74663CrossRef

Kolc, J., Becker, R.S.: J. Phys. Chem. 71, 4045 (1967)CrossRef

Van Gemert, B., Kumar, A., Knowles, D.B.: Mol. Cryst. Liq. Cryst. 297, 131 (1997)CrossRef

Van Gemert, B.: Organic Photochromic and ThermochromicCompounds, vol. 1. KluwerAcademic/Plenum Publishers, New York (1999)

Ferrara, M., Bengisu, M.: Materials that change color: Smart materials, intelligent design. Springer, Cham (2014)CrossRef

Morsümbül, S., AkçakocaKumbasar, E P.: Photochromic textile materials, IOP conference Series: Materials Science and Engineering, vol. 459 p.012053 (2019)

Lee, J., Choi, E.J., Kim, I., Lee, M., Satheeshkumar, C., Song, C.: Tuning sensory properties of triazole-conjugated spiropyrans: Metal-ion selectivity and paper-based colorimetric detection of cyanide. Sensors 17(8), 1816 (2017)CrossRef

Raymo, F.M., Alvarado, R.J., Giordani, S., Cejas, M.A.: Memory effects based on intermolecular photoinduced proton transfer. J. Am. Chem. Soc. 125(8), 2361–2364 (2003)CrossRef

Malic, E., Weber, C., Richter, M., Atalla, V., Klamroth, T., Saalfrank, P., Knorr, A.: Microscopic model of the optical absorption of carbon nanotubes functionalized with molecular spiropyranphotoswitches. Phys. Rev. Lett. 106(9), 097401 (2011)CrossRef

10.

Venkataraman, L., Klare, J.E., Nuckolls, C., Hybertsen, M.S., Steigerwald, M.L.: Dependence of single-molecule junction conductance on molecularconformation. Nature 442(7105), 904–907 (2006)CrossRef

11.

Üngördü, A.: The performance of Cu-mediated metal-DNA parts for nanowires: DFT and NEGF-DFT studies. Mater. Today Commun. 24, 101036 (2020)CrossRef

12.

Vakili, M., Sobhkhizi, A., Darugar, V., Kanaani, A., Ajloo, D.: A first-principles study of aryloxyanthraquinone-based optical molecular switch. Chem. Phys. Lett. 686, 140–147 (2017)CrossRef

13.

Kanaani, A., Vakili, M., Ajloo, D.: Electronic transport properties of 2-nIiitro-4-(6-(4-nitrophenyl)-4-phenyl-1, 3-diaza-bicyclo [3.1. 0] hex-3-en-2-yl) phenol: A light-driven molecular switch. Optik 219, 165295 (2020)CrossRef

14.

Darugar, V., Vakili, M., Tayyari, S.F.: Electronic transport behavior of 1-(Phenyldiazenyl) naphthalen-2-ol and its derivatives as optical molecular switches: A first-principles approach. Optik 236, 166475 (2021)CrossRef

15.

Darugar, V., Vakili, M., Tayyari, S.F.: Voltage–current behavior of 4-phenylamino-3-penten-2-one and its derivatives molecular switch: a first-principles study. Mol. Simul. 47(9), 730–737 (2021)CrossRef

16.

Darugar, V., Vakili, M., Brandán, S.A.: Electrical transport and NDR property on the cis–trans photo-isomerization of (1R, 3S)-2, 2-dimethyl-3-(2-methylprop-1-en-1-yl) cyclopropanecarboxylate as an optical molecular switch. A DFT-NEGF study. Chem. Phys. Lett. 803, 139818 (2022)CrossRef

17.

Darugar, V., Vakili, M., Tahriri, M., Berenji, A.R., Nekoei, A., Kanaani, A.: First-principle study on the conductance performance of Salicylidene Ethylamine molecular optical switch and its alkyl halide derivatives. Opt. Quant. Electron. 54(9), 1–17 (2022)CrossRef

18.

Darugar, V., Vakili, M., Brandán, S.A., Adli, Sh.: Electronic transport on the two state “ON–OFF” of 1,3,3-trimethylindolino-6′-nitrobenzopyrylospiran as a light-driven molecular optical switch: A first-principle study. J. Mol. Graph. Model. 120, 108420 (2023)CrossRef

19.

EslahAliabadi, M., Vakili, M., Kanaani, A., Darugar, V., Seyedkatouli, S.A.: First-principle study of the current–voltage on the β-diketones with alkyl and methoxy groups at the beta position as molecular switches. Chem. Phys. Lett. 809, 140152 (2022)CrossRef

20.

Xia, C.J., Chen, A.M., Zhang, Y.T.: Effect of carbon nanotubes chirality on the E-C photo-isomerization switching behavior in moelcular device. Optik 125(16), 4522–4525 (2014)CrossRef

21.

Darugar, V., Vakili, M., Heydari, S., Tahriri, M., Brandán, S.A., Castillo, M.V.: Molecular approach of Au–Stilbene–Au and Au–TCAB–Au molecular optical electronic devices designed for organic light-sensitive circuits. Opt. Quant. Electron. 56(5), 757 (2024)CrossRef

22.

Dryza, V., Bieske, E.J.: Electron injection and energy-transfer properties of spiropyran–cyclodextrin complexes coated onto metal oxide nanoparticles: toward photochromic light harvesting. J. Phys. Chem. C 119(25), 14076–14084 (2015)CrossRef

23.

Eilmes, A.: Spiropyran to merocyanine conversion: explicit versus implicit solvent modeling. J. Phys. Chem. A 117(12), 2629–2635 (2013)CrossRef

24.

Fausto, G., Ortica, F., Romani, A.: Unusual UV (λexc= 303 nm) and visible (λexc= 574 nm) activated photochromism of an indeno-fused naphthopyran, New. J. Chem. 27, 639–643 (2003)

25.

Lee, C., Yang, W., Parr, R.G.: Development of the colle-salvetti correlation-energy formula into a functional of the electron density. Phys. Rev. B 37(2), 785 (1988)CrossRef

26.

Frisch, M., Trucks, G., Schlegel, H., Scuseria, G., Robb, M., Cheeseman, J., Scalmani, G., Barone, V., Mennucci, B., Petersson, G., Gaussian 09, revision D. 01. Gaussian, Inc., Wallingford CT: 2009

27.

Cao, Y., Ge, Q., Dyer, D.J., Wang, L.: Steric effects on the adsorption of alkylthiolate self-assembled monolayers on Au (111). J. Phys. Chem. B 107(16), 3803–3807 (2003)CrossRef

28.

Kanaani, A., Ajloo, D., Kiyani, H., Ghasemian, H., Vakili, M., Feizabadi, M.: Molecular structure, spectroscopic investigations and computational study on the potential molecular switch of (E)-1-(4-(2-hydroxybenzylideneamino) phenyl) ethanone. Mol. Phys. 114(13), 2081–2097 (2016)CrossRef

29.

Ke, S.-H., Baranger, H.U., Yang, W.: Contact atomic structure and electron transport through molecules. J. Chem. Phys. (2005). https://doi.org/10.1063/1.1851496CrossRef

30.

Parashar, S., Srivastava, P., Pattanaik, M.: Effect of electrode materials on transport properties of asymmetric biphenyl molecular junctions. Solid State Commun. 191, 54–58 (2014)CrossRef

31.

Brandbyge, M., Mozos, J.L., Ordejón, P., Taylor, J., Stokbro, K.: Density-functional method for nonequilibrium electron transport. Phys. Rev. B 65(16), 165401 (2002)CrossRef

32.

Sayyar, Z., Vakili, M., Kanaani, A., Eshghi, H.: First-principles study of 2, 6-dimethyl-3, 5-heptanedione: a β-diketone molecular switch induced by hydrogen transfer. J. Comput. Electron. 19(3), 917–930 (2020)CrossRef

33.

Perdew, J.P., Burke, K., Ernzerhof, M.: Generalized gradient approximation made simple. Phys. Rev. Lett. 77(18), 3865 (1996)CrossRef

34.

Staykov, A., Nozaki, D., Yoshizawa, K.: Photoswitching of conductivity through a diarylperfluorocyclopentene nanowire. J. Phys. Chem. C 111(8), 3517–3521 (2007)CrossRef

35.

Marsella, M.J., Wang, Z.Q., Mitchell, R.H.: Backbone photochromic polymers containing the dimethyldihydropyrene moiety: Toward optoelectronic switches. Org. Lett. 2(19), 2979–2982 (2000)CrossRef

36.

Datta, S.: Electronic transport in mesoscopic systems. Cambridge University Press, Cambridge (1997)

37.

Bhuvaneswari, R., Nagarajan, V., Chandiramouli, R.: Molecular interaction studies of styrene on single and double-walled square-octagon phosphorene nanotubes–First-principles investigation. Chem. Phys. Lett. 785, 139149 (2021)CrossRef

38.

Wen, Sh., Guan, W., Su, Zh., Yan, L., Sanvito, S.: First principle investigation of transport properties of Lindqvist derivatives based molecular junction. J. Mol. Graph. Model. 38, 220–225 (2012)CrossRef

39.

Ferreira Denner, F.S., Oliveira, W.D., Belo, E., Gester, R., Siqueira Marcelo, R.S., Neto, A.M.J.C., Nero, J.D.: Electron scattering processes in steroid molecules via NEGF-DFT: Theopening of conduction channels by central oxygen. J. Mol. Graph. Model. 101, 107755 (2020)CrossRef

40.

Staykov, A., Nozaki, D., Yoshizawa, K.: Theoretical study of donor− π-bridge− acceptor unimolecular electric rectifier. J. Phys. Chem. C 111(31), 11699–11705 (2007)CrossRef

Title: Conductance characteristics of naphthopyran as a light-sensitive molecular optical junction: a joint NEGF-DFT and TD-DFT study
Authors: Vahidreza Darugar
Mohammad Vakili
Somayeh Heydari
Ali Reza Berenji
Publication date: 18-08-2024
Publisher: Springer US
Published in: Journal of Computational Electronics / Issue 6/2024
Print ISSN: 1569-8025
Electronic ISSN: 1572-8137
DOI: https://doi.org/10.1007/s10825-024-02215-z

Theoretical prediction of the mechanical, electronic, optical and thermodynamic properties of antiperovskites A3BO (A = K, Rb and B = Au, Br) using DFT scheme: new candidate for optoelectronic devices application

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Conductance characteristics of naphthopyran as a light-sensitive molecular optical junction: a joint NEGF-DFT and TD-DFT study

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Abstract

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