DFT formalism studies on the structural and electronic properties of hexagonal graphene quantum dot with B, N and Si substitutional impurities
DOI:
https://doi.org/10.31349/RevMexFis.70.041601Keywords:
Graphene quantum dots; density functional theory; dielectric functionAbstract
The study of carbon-based nanostructured materials is a highly active research field, that has made significant progress in the study of twodimensional materials and nanotechnology. The interest in these materials is mainly attributed to the fascinating properties they exhibit, as seen in the case of graphene as a 2D material, as well as emergence on numerous novel 2D materials and their heterostructures. Additionally, there is important interest in systems such as 2D quantum dots. Therefore, this work focuses on the systematic study of graphene quantum dots of various sizes, all within the framework of first-principles density functional theory. We started with the simplest graphene quantum dot (GQD) structure, benzene (C6H6), which consist of six carbon atoms passivated with hydrogen atoms. We then increased its size by adding more aromatic rings, resulting in the following GQD configurations: C24H12, C54H18, C96H24, C150H30 and C216H36. We report the density of states (DOS) and the imaginary part of the dielectric function (ε2) for the system, analyzing both the pristine configuration and the effect of both single and double (boron, nitrogen and silicon, denoted as Sa). The double substitutional atom study was done considering random, ortho-, meta-, and para-director positions just for the C94H24Sa2 GQD. In general, we can conclude that as the GQD increases in size, the HOMO-LUMO energy decreases. Furthermore, it is observed that boron and nitrogen exhibit their expected n-, and p-type doping characteristics, but this differs between single and double Sa substitutions. Additionally, the imaginary part of the dielectric function is highly sensitive to the positions of single and double substitutional atoms, as well as the polarization of incident light. Therefore, we suggest that these differences can be used to clearly determinate the type of substitutional atoms and their positions from optical measurements.
References
K. S. Novoselov. Nobel lecture: Graphene: Materials in the flatland. Rev. Mod. Phys., 83:837, 2011.
H. S¸ ahin, S. Cahangirov, M. Topsakal, E. Bekaroglu, E. Akturk, R. T. Senger, and S. Ciraci. Monolayer honeycomb structures of group-IV elements and III-V binary compounds: First principles calculations. Phys. Rev. B, 80:155453, 2009.
T. Gorkan, E. Akt ¨urk, and S. Ciraci. Deformed octagon hexagon-square structure of group-IV and group-V elements and III-V compounds. Phys. Rev. B, 100:125306, 2019.
Sajedeh Manzeli, Dmitry Ovchinnikov, Diego Pasquier, Oleg Yazyev and Andras Kis. 2D transition metal dichalcogenides. Nat. Rev. Mater., 5:17033, 2017.
Konthoujam James Singh, Tanveer Ahmed, Prakalp Gautam, Annada Sankar Sadhu, Der-Hsien Lien, Shih-Chen Chen, YuLun Chueh, and Hao-Chung Kuo. Recent Advances in Two Dimensional Quantum Dots and Their Applications. Nanomaterials, 11:1549, 2021.
Hazem Abdelsalam and Qin Fang Zhang. Properties and applications of quantum dots derived from two-dimensional materials. Adv. Phys.: X, 7:2048966, 2022.
Juan Peng, Wei Gao, Bipin Kumar Gupta, Zheng Liu, Rebeca Romero-Aburto, Liehui Ge, Li Song, Lawrence B. Alemany, Xiaobo Zhan, Guanhui Gao, Sajna Antony Vithayathil, Benny Abraham Kaipparettu, Angel A. Marti, Takuya Hayashi, Jun-Jie Zhu, and Pulickel M. Ajayan. Graphene Quantum Dots Derived from Carbon Fibers. Nano Letters, 12:844–849, 2012.
Sumana Kundu, Ram Manohar Yadav, T. N. Narayanan, Manjusha V. Shelke, Robert Vajtai, P. M. Ajayan, and Vijayamohanan K. Pillai. Synthesis of N, F and S co-doped graphene quantum dots. Nanoscale, 7:11515–11519, 2015.
Xuewan Wang, Gengzhi Sun, Nan Li, and Peng Chen. Quantum dots derived from two-dimensional materials and their applications for catalysis and energy. Chem. Soc. Rev., 45:2239, 2016.
A. Tiutiunnyk, D. Laroze, J.D. Correa, and M.E. Mora-Ramos. Electronic and magnetic properties of stacked graphene quantum dots. Diam. Relat. Mater., 131:109550, 2023.
Anton Tiutiunnyk, Alvaro L. Morales, Ramon Bertel, Ricardo L. Restrepo, Flavio M. Nava-Maldonado, Juan C. Mart´ınez-Orozco, David Laroze, Carlos A. Duque, Julian D. Correa, and Miguel Eduardo Mora-Ramos. Electronic, Optical, and Magnetic Properties of Doped Triangular MoS2 Quantum Dots: A Density Functional Theory Approach. phys. status solidi B, 259:2100509, 2022.
Bi-Ru Wu. A DFT study for silicene quantum dots embedded in silicane: controllable magnetism and tuneable band gap by hydrogen. RSC Adv., 9:32782, 2019.
J. J. Hernández Rosas, R. E. Ram´ırez Gutiérrez, A. Escobedo-Morales, and Ernesto Chigo Anota. First principles calculations of the electronic and chemical properties of graphene, graphane, and graphene oxide. J. Mol. Model., 17:1133, 2011.
Shane J. Goettl, Lotefa B. Tuli, Andrew M. Turner, Yahaira Reyes, A. Hasan Howlader, Stanislaw F. Wnuk, Patrick Hemberger, Alexander M. Mebel, and Ralf I. Kaiser. Gas-Phase Synthesis of Coronene through Stepwise Directed Ring Annulation. J. Am. Chem. Soc., 145:15443, 2023.
Kun Harismah, Mahmoud Mirzaei, and Reza Moradi. DFT Studies of Single Lithium Adsorption on Coronene. Z. Naturforsch., 73:685, 2018.
Somananda Sanyal, Arun K. Manna, and Swapan K. Pati. Effect of Imide Functionalization on the Electronic, Optical, and Charge Transport Properties of Coronene: A Theoretical Study. J. Phys. Chem. C, 117:825, 2013.
Johann L ¨uder, Mun Ho Cheow, and Sergei Manzhos. Understanding doping strategies in the design of organic electrode materials for Li and Na ion batteries: an electronic structure perspective. Phys. Chem. Chem. Phys., 19:13195, 2017.
G. W. Ejuh, F. Tchangnwa Nya, M. T. Ottou Abe, F. F. JeanBaptiste, and J. M. B. Ndjaka. Electronic structure, physicochemical, linear and non linear optical properties analysis of coronene, 6B-, 6N-, 3B3N- substituted C24H12 using RHF, B3LYP and wB97XD methods. Opt. Quantum Electron., 49:382, 2017.
F. Montejo-Alvaro, J. Oliva, M. Herrera-Trejo, H. M. HdzGarc´ıa, and A. I. Mtz-Enriquez. DFT study of small gas molecules adsorbed on undoped and N-, Si-, B-, and Al-doped graphene quantum dots. Theor. Chem. Acc., 138:37, 2019.
Peng Zhang, Qiang Hu, Xuejing Yang, Xiuli Hou, Jianli Mi, Lei Liu, and Mingdong Dong. Size effect of oxygen reduction reaction on nitrogen-doped graphene quantum dots. RSC Adv., 8:531, 2018.
Qian Guo, Jianguang Feng, Haiying Liu, Chenhao Xia, Hongzhou Dong, Qiong Sun, Liyan Yu, and Lifeng Dong. Effects of hydronium and hydroxide ion/group on oxygen reduction reaction electrocatalytic activities of N-doped graphene quantum dots. Mol. Catal., 517:112009, 2022.
Hui-Cong Li, Wei Jian, Yuan Li, Ran Jia, Jian Wang, GuangJin Zhao, Fu-Quan Bai, and Hong-Xing Zhang. How does the porphyrin-like vacancy affect the spectral properties of graphene quantum dots? A theoretical study. J. Phys.-Condens. Mat., 32:155902, 2020.
Mohamed A. Abdelati, Mohamed M. Fadlallah, Yosr E.E-D. Gamal, and Ahmed A. Maarouf. Pristine and holey graphene quantum dots: Optical properties using time independent and dependent density functional theory. Physica E, 128:114602, 2021.
Jianguang Feng, Qian Guo, Na Song, Haiying Liu, Hongzhou Dong, Yingjie Chen, Liyan Yu, and Lifeng Dong. Density functional theory study on optical and electronic properties of codoped graphene quantum dots based on different nitrogen doping patterns. Diam. Relat. Mater., 113:108264, 2021.
Dominique Mombr ´u, Mariano Romero, Ricardo Faccio, and Alvaro W. Mombr´u. Curvature and vacancies in graphene quantum dots. Appl. Surf. Sci., 462:540, 2018.
Jos´e M Soler, Emilio Artacho, Julian D Gale, Alberto Garc´ıa, Javier Junquera, Pablo Ordej´on, and Daniel S´anchez-Portal. The SIESTA method for ab initio order-N materials simulation. J. Phys.-Condens. Mat., 14:2745, 2002.
Alberto Garc ´ıa, Nick Papior, Arsalan Akhtar, Emilio Artacho, Volker Blum, Emanuele Bosoni, Pedro Brandimarte, Mads Brandbyge, J. I. Cerd´a, Fabiano Corsetti, Ram´on Cuadrado, Vladimir Dikan, Jaime Ferrer, Julian Gale, Pablo Garc´ıaFern´andez, V. M. Garc´ıa-Su´arez, Sandra Garc´ıa, Georg Huhs, Sergio Illera, Richard Koryt´ar, Peter Koval, Irina Lebedeva, Lin Lin, Pablo L´opez-Tarifa, Sara G. Mayo, Stephan Mohr, Pablo Ordej´on, Andrei Postnikov, Yann Pouillon, Miguel Pruneda, Roberto Robles, Daniel S´anchez-Portal, Jose M. Soler, Rafi Ullah, Victor Wen-zhe Yu, and Javier Junquera. Siesta: Recent developments and applications. J. Chem. Phys., 152:204108, 2020.
F. Flores, J. Ortega, and H. Vázquez. Modelling energy level alignment at organic interfaces and density functional theory. Phys. Chem. Chem. Phys., 11:8658, 2009.
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