DFT calculation for graphene/hexagonal-boron-nitride nanoisland applicate in photonic device
Author:
Abed Hussein Hakim1, Al-Seady Mohammed A.2, Abduljalil Hayder M.1, Hassan Saif M.3, Hasim Ahmed4, Kahaly Mousumi Upadhyay5, Mohammed Rajaa6
Affiliation:
1. University of Babylon, College of Science, Physics Department 2. Unversity of Babylon, Environmental Research and Center Studies 3. University of Babylon, Collage of Science for Women-LASER Physics Department 4. University of Babylon, Collage of Education of pure Science-Physics Department 5. University of szeged, Department of Physics 6. Department of Physics, College of Science, University of Kerbala, Kerbala, Iraq
Abstract
Abstract
In the present study, density function theory (DFT) tool is used to compute structural, electronic and optical properties for hexagonal-boron-nitride (h-BN) nanosheet, perfect and defected (one carbon atom remove) graphene (G)/boron-nitride nanoisland. The basis set 6-31G is utilizing in a present study with hybrid function (B3LYP). Relaxation calculation is showing that all bond length between atoms are agreement with theoretical and experimental measurements, also the surface of all systems was remain in plane form. Energy gap calculation shows that a h-BN nanosheet has insulator nature. Doping h-BN by carbon (C) and defected (by remove one carbon atom) the energy gap is modifying and reduce from (6.006) to (3.464 and 1.569) eV, respectively. In the other hand, doped and defected mechanism enhance the conductivity of h-BN nanosheet. UV-Visible calculation is showing that h-BN absorbing in the ultra-violet region, doped and defected nanoisland were absorbed light in the visible region of electromagnetic radiation and shifted to long wavelength (Low energy). Fourier transformation-infrared radiation (FT-IR) calculations are showing that all active group are appearing like (C-C), (C-B), (C-N), (B-H) and (N-H) and approximately agreement with experimental measurements. Light harvesting efficiency (LHE) calculation is concluding that h-BN/G nanoisland have high ability to harvest light compared with h-BN nanosheet and defected h-BN/G nanoisland. Results show that higher occupied molecular orbital (HOMO) is being distributed above minimum conduction band (CBM) of titanium dioxide (TiO2), and lower unoccupied molecular orbital (LUMO) is being populate below iodine/ tri-iodine (I/I3) electrolyte. Meanwhile, all nanostructure is having ability to generate pair electron-hole. Finally, results show that the measurements are indicating that it is possible to apply the composites under study in the field of photonic devices especially in solar cell field.
Publisher
Research Square Platform LLC
Reference45 articles.
1. Rybkovskiy, D.V., Koroteev, V.O., Impellizzeri, A., Vorfolomeeva, A.A., Gerasimov, E.Y., Okotrub, A.V., Chuvilin, A., Bulusheva, L.G., Ewels, C.P.: 2022 “Missing” One-Dimensional Red-Phosphorus Chains Encapsulated within Single-Walled Carbon NanotubesACS nano166002–12 2. Electronic properties and quantum transport in Graphene-based nanostructures;Dubois S-M;Eur. Phys. J. B,2009 3. Nasir, S., Hussein, M.Z., Zainal, Z., Yusof, N.A.: Carbon-based nanomaterials/allotropes: A glimpse of their synthesis, properties and some applications Materials 11 295 (2018) 4. Torres, L., Charlier, J.-C.: Introduction to graphene-based nanomaterials: from electronic structure to quantum transport. Cambridge University Press (2014) 5. Graphene, hexagonal boron nitride, and their heterostructures: properties and applications;Wang J;RSC Adv.,2017
Cited by
2 articles.
订阅此论文施引文献
订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献
|
|