Density functional theory of graphene and its hybrid materials: a review of recent advances and applications

Rika N Safitri

Abstract

Graphene has attracted the attention of researchers as it shows exceptional electrical, mechanical, and thermal properties that are beneficial for various applications, including flexible sensors and supercapacitors. Therefore, much laboratory work was conducted to study further potential application of graphene. However, complex procedures and waste consideration are other challenges for developing graphene-based-application devices. Therefore, using a density functional theory (DFT) to intensively study graphene and its potential to be combined with various materials, resulting in a lower-cost and more efficient approach. This review provides a comprehensive overview of the fundamental theory in DFT, followed by graphene and its hybrids in computational work. Hybridizing graphene with other nanomaterials significantly modifies its bandgap and density of state, which are potential for sensing and electronic devices. Moreover, an in-depth analysis of open-source and commercial software tools used for DFT analysis is also discussed. Despite its advantages, some challenges, including functional accuracy and computational cost, limit the use of DFT analysis. Hence, user-friendly and accessible software is highly required. As a summary, this review serves as a valuable resource for researchers and students, fostering further advancements in graphenebased materials. Keywords: Graphene; Hybrid Materials; Density Functional Theory; Electronic Structure

References

Novoselov, K. S., et al.. (2004). Electric field in atomically thin carbon films. Science, 666– 669

Belessi, V. et al. 2019. Simultaneous reduction and surface functionalization of graphene oxide for highly conductive and water dispersible graphene derivatives. SN Appl. Sci., 1– 14.

Vărdaru, A., Huminic, G., Huminic, A., Fleacă, C., Dumitrache, F., and Morjan, I. (2023). Aqueous hybrid nanofluids containing silver-reduced graphene oxide for improving thermo-physical properties. Diam. Relat. Mater., 132.

Wu, X., Meng, L., Wang, Q., Zhang, W., and Wang, Y. (2018). Outstanding performance supercapacitor based on the ternary graphene-silver-polypyrrole hybrid nanocomposite from −45 to 80 °C. Mater. Chem. Phys., 259–269.

Kumar, R., Sahoo, S., Joanni, E., Singh, R. K., and Yadav, R. M. (2023). Graphene-metal oxide hybrid materials with 2D and 3D morphologies for advanced supercapacitor electrodes: Status, challenges and prospects. Mater. Today Nano, 100399.

Berdiyorov, G. R., Madjet, M. E., and Mahmoud, K. A. (2021). First‐principles density functional theory calculations of bilayer membranes heterostructures of Ti3C2T2 (Mxene)/graphene and AgNPs. Membranes (Basel)., 11.

Aguilera-Mandujano, A. and Serrato-Rodriguez, J. (2020).Synthesis and characterization of titania/graphene nanocomposite for application in photocatalysis. Rev. Mex. Fis., 610–616.

Méndez-Martínez, K. M., Nava-Maldonado, F. M., Rodríguez-Magdaleno, K. A. Ríos- Martínez, C., and Martínez-Orozco, J.C. (2024). DFT formalism studies on the structural and electronic properties of hexagonal graphene quantum dot with B, N and Si substitutional impurities, Rev. Mex. Fis., 1–9.

Najim, A., Bajjou, O., Boulghallat, M., Rahmani, K., and Moulaoui, L. 2022. DFT study on electronic and optical properties of graphene under an external electric field, E3S Web Conf.,

0–4.

Bartolotti, L. J., and Flurchick, K. (2007). An Introduction to Density Functional Theory,” Rev. Comput. Chem., 187–216.

Kurth, S., Marques, M. A. L., and Gross, E. K. U. (2005). Density-Functional Theory. Encycl. Condens. Matter Phys., 395–402

Hohenberg, P., and Kohn, W. (1964). Inhomogeneous Electron Gas. Phys. Rev., B864– B871.

Chelikowsky, J. R. (2005) Nanostructures, Electronic Structure of. Oxford: Elsevier, 51–58.

Ndiaye, M. B., Geha, A., and Aguado, Y. (2024). Graphene, a Material with Exceptional Electronic Properties, Sp. Sci. J., 01–11.

Mohammadi-Manesh, E., Ahmadvand, N., and Rahmani, S. (2023). Ag-doped Monolayer and Bilayer Graphene for the Gas Sensor and Purifier of Industrial Oils. Comput. Theor. Chem., 114274.

Kose, A., and Fellah, M. F. (2024). Physical Biosensor for the early diagnosis of lung cancer : A DFT study on the applicability of metal-doped graphene structures. Sensors and Actuators : A, (376) 115637.

Baachaoui, S., Aldulaijan, S., Sementa, L., Fortunelli, A., Dhouib, A., and Raouafi, N. (2021). Density Functional Theory Investigation of Graphene Functionalization with Activated Carbenes and Its Application in the Sensing of Heavy Metallic Cations. J. Phys. Chem. C, 26418–26428.

Shokri, A., Yazdani, A., and Rahimi, K. (2020). Possible bandgap values of graphene-like ZnO in density functional theory corrected by the Hubbard U term and HSE hybrid functional. Mater. Today Commun., 100756.

Giannozzi, P., et al. (2009). QUANTUM ESPRESSO: A modular and open-source software project for quantum simulations of materials. J. Phys. Condens. Matter, (21)39.

Jadoon, T., Mahmood, T., and Ayub, K. (2020). DFT study on the sensitivity of silver-graphene quantum dots for vital and harmful analytes. J. Phys. Chem. Solids, 110028.

Drahansky, M., et al. (2021). Fundamentals of Density Functional Theory: Recent Developments, Challenges and Future Horizons. in Density Functional Theory-Recent Advances, New Perpectives and Applications, 13.

Rani, P., and Bhandari, R. (2013). DFT study of defects in graphene. Proc. Int. Conf. Advanced Nanomater. Emerg. Eng. Technol. ICANMEET 2013, 237–239.

Sellam, A., Heyd, R., Hlil, E. K., Koumina, A., and Hadaoui, A. (2022). Ab initio studies of the electronic structure induced by the CO and N2 adsorptions on graphene and on graphite slab. Mater. Today Proc., 6287–6297.

Rani, P., and Jindal, V. K. (2013). Designing band gap of graphene by B and N dopant atoms. RSC Adv., 802–812.

Buda, I. G., Lane, C., Barbiellini, B., Ruzsinszky, A., Sun, J., and Bansil, A. (2017). Characterization of Thin Film Materials using SCAN meta-GGA, an Accurate Nonempirical Density Functional. Sci. Rep., 7.

Guo, J., Dai, X., Zhang, L., and Li, H. (2023). Electron Transport Properties of Graphene/WS2 Van Der Waals Heterojunctions. Molecules, 19.