Modelling and simulation of charge transport phenomena in graphene on SiO2 / Si substrate and graphene on complex oxide substrates

Main Article Content

Aditi Kalsh
V.K. Lamba

Abstract

Graphene and silicon are two prominent lithium-ion battery anode materials that have recently received a lot of attention. In this paper we have modelled and simulated the charge transport phenomena in Graphene on Si / SiO2 and SrTiO3 substrates. The Graphene monolayer's interface with the SrTiO3 (111) surface is analyzed using ab initio density-functional measurements. Both charge and heat flows are produced in solids, at the same time when an electrochemical potential is available, bringing about novel properties. The band structure and the electron dissolution process decide the Seebeck coefficient and electrical conductivity. It has been discovered that the interaction of Graphene with SiTiO3 accommodates electronic properties, Seebeck coefficient, and electronic conductivity. For the Graphene / SrTiO3 interface, the best values for the Seebeck coefficient were calculated. All the findings of this work suggest that the Graphene-SrTiO3 (111) and Graphene-Si structure could exhibit interesting quantum transport behavior.

Downloads

Download data is not yet available.

Article Details

Section
Contemporary Issues on Management, Engineering and Economics

References

Bhowmik, S., & Rajan, A. G. (2022). Chemical vapor deposition of 2D materials: A review of modeling, simulation, and machine learning studies. Iscience, 103832.

Chen, Y., Yang, X. C., Liu, Y. J., Zhao, J. X., Cai, Q. H., & Wang, X. Z. (2013). Can Si-doped graphene activate or dissociate O2 molecule?. Journal of Molecular Graphics and Modelling, 39, 126-132.

Chen, Y., Liu, Y. J., Wang, H. X., Zhao, J. X., Cai, Q. H., Wang, X. Z., & Ding, Y. H. (2013a). Silicon-doped graphene: an effective and metal-free catalyst for NO reduction to N2O?. ACS applied materials & interfaces, 5(13), 5994-6000.

Cho, J. H., Yang, S. J., Lee, K., & Park, C. R. (2011). Si-doping effect on the enhanced hydrogen storage of single walled carbon nanotubes and graphene. international journal of hydrogen energy, 36(19), 12286-12295.

Choi, W., Lahiri, I., Seelaboyina, R., & Kang, Y. S. (2010). Synthesis of graphene and its applications: a review. Critical Reviews in Solid State and Materials Sciences, 35(1), 52-71.

Farinre, O., Mhatre, S. M., Rigosi, A. F., & Misra, P. (2022). Simulation of Graphene Nanoplatelets for NO $ _ {2} $ and CO Gas Sensing at Room Temperature. arXiv preprint arXiv:2201.08421.

Kim, H., Kim, Y. D., Wu, T., Cao, Q., Herman, I. P., Hone, J., ... & Shepard, K. L. (2022). Electroluminescence of atoms in a graphene nanogap. Science Advances, 8(3), eabj1742.

Konečný, M., Bartošík, M., Mach, J., Švarc, V., Nezval, D., Piastek, J., ... & Šikola, T. (2018). Kelvin probe force microscopy and calculation of charge transport in a graphene/silicon dioxide system at different relative humidity. ACS applied materials & interfaces, 10(14), 11987-11994.

Kueh, T. C., Yu, H., Soh, A. K., Wu, H. A., & Hung, Y. M. (2020). Influence of substrate on ultrafast water transport property of multilayer graphene coatings. Nanotechnology, 31(37), 375704.

Laughlin, R. B. (1981). Quantized Hall conductivity in two dimensions. Physical Review B, 23(10), 5632.

Liu, Y., & Luo, F. (2019). Large-scale highly ordered periodic Au nano-discs/graphene and graphene/Au nanoholes plasmonic substrates for surface-enhanced Raman scattering. Nano Research, 12(11), 2788-2795.

Roychoudhury, S., O'Regan, D. D., & Sanvito, S. (2018). Wannier-function-based constrained DFT with nonorthogonality-correcting Pulay forces in application to the reorganization effects in graphene-adsorbed pentacene. Physical Review B, 97(20), 205120.

Sun, B., Pang, J., Cheng, Q., Zhang, S., Li, Y., Zhang, C., ... & Zhou, W. (2021). Synthesis of Wafer‐Scale Graphene with Chemical Vapor Deposition for Electronic Device Applications. Advanced Materials Technologies, 6(7), 2000744.

Wu, H., & Cui, Y. (2012). Designing nanostructured Si anodes for high energy lithium ion batteries. Nano today, 7(5), 414-429.

Yan, L., Yang, Y., Zhang, W., & Chen, X. (2014). Advanced materials and nanotechnology for drug delivery. Advanced Materials, 26(31), 5533-5540.