Characterization and functionalization of ternary InGaN nanosurface towards energy storage system in solar cell basics: a molecular modelling study

F. Mollaamin

doi:10.15407/hftp16.02.271

Authors

F. Mollaamin Kastamonu University

DOI:

https://doi.org/10.15407/hftp16.02.271

Keywords:

Energy-saving, Si@InGaN, Zn@InGaN, Ag@InGaN, DFT

Abstract

The energy storage was probed by hybrid materials of GaN, InN, InGaN, Si@InGaN, Zn@InGaN, Ag@InGaNusing first-principles studies. Electromagnetic and thermodynamic properties of GaN, InN, InGaN, Si@InGaN, Zn@InGaN, Ag@InGaN hetero clusters have been evaluated. The hypothesis of the energy adsorption phenomenon was confirmed by density distributions of PDOS and ELF for GaN, InN, InGaN, Si@InGaN, Zn@InGaN, Ag@InGaN hetero clusters. The two hetero clusters of Zn@InGaN and Ag@InGaN with the fluctuations of In, Ga, N and transition metals of Zn, Ag have indicated the same sensitivity graph of electric potential via charge distribution with = 0.9998. Therefore, it can be considered that zinc and silver atoms in the functionalized Zn@InGaN and Ag@InGaN may have more effective sensitivity for admitting the electrons in the status of energy adsorption mechanism. Furthermore, Ag@InGaN is potentially advantageous for certain high-frequency applications requiring solar cells for energy storage. The advantages of silver over indium gallium nitride include its higher electron and hole mobility, allowing silver doping devices to operate at higher frequencies than silicon and zinc doping devices.

References

1. Noori A.F., Ghaleb A.M., Salih A.I. A theoretical study of the physical properties of hexagonal gallium nitrate using density functional theory. Adv. Phys. Res. 2024. 6(3): 225. https://doi.org/10.62476/apr63225

2. Demukhamedova S.D., Aliyeva I.N. New Materials, Compounds and Applications. Computer simulation of the structure of some azo-derivatives of β-diketones by the methods of quantum chemistry. New Mater. Compd. Appl. 2024. 8(1): 24. https://doi.org/10.62476/nmca8124

3. Bashirov R.J., Ismayilov N.E., Huseynov R.E., Muradov N.M. Quality control methods and models of polymer composite materials. Adv. Phys. Res. 2024. 6(2): 90. https://doi.org/10.62476/apr62.90

4. Abdullayeva L.K., Hasanov M.H. Investigation of the role of metal in non-alloy metal-semiconductor (Si) contact. New Mater. Compd. Appl. 2024. 8(1): 135. https://doi.org/10.62476/nmca8135

5. Kalinin A.P., Egorov V.V., Rodionov A.I., Rodionov I.D., Rodionova I.P. Synchronized Detection of X-Ray and Secondary Fluorescent Radiation of a Sample by Monophoton Sensors. Russ. J. Phys. Chem. B. 2023. 17(4): 796. https://doi.org/10.1134/S1990793123040085

6. Anaad M.A., Al-Sharuee I.F. Raman spectroscopy and structural characteristics of fluorescein and coumarin doped silica sol, gel, and aerogel. New Mater. Compd. Appl. 2023. 7(2): 122. https://doi.org/10.29072/basjs.20230108

7. Srivastava A., Srivastava N., Dohare R.K. Optimization of Oxidative Decolorization of Acid Violet 7 by Peroxydisulfate using Response Surface Methodology, Kinetic, and Thermodynamic Evaluation. Russ. J. Phys. Chem. B. 2025. 19(1): 29. https://doi.org/10.1134/S1990793124701525

8. Utamuradova Sh.B., Daliyev Sh.Kh., Fayzullayev K.M., Rakhmanov D.A., Zarifbayev J.Sh. Raman spectroscopy of defects in silicon doped with chromium atoms. New Mater. Compd. Appl. 2023. 7(1): 37.

9. Mazur P., Sabik A., Lewandków R., Trembułowicz A., Grodzicki, M. Obtaining Niobium Nitride on n-GaN by Surface Mediated Nitridation Technique. Crystals. 2022. 12(12): 1847. https://doi.org/10.3390/cryst12121847

10. Khan M.A.H., Rao M.V. Gallium Nitride (GaN) Nanostructures and Their Gas Sensing Properties: A Review. Sensors. 2020. 20(14): 3889. https://doi.org/10.3390/s20143889

11. Quaglia R., Camarchia V., Pirola M., Ghione G. GaN Monolithic Power Amplifiers for Microwave Backhaul Applications. Electronics. 2016. 5(2): 25. https://doi.org/10.3390/electronics5020025

12. Amano H., Sawaki N., Akasaki I., Toyoda Y. Metalorganic vapor phase epitaxial growth of a high quality GaN film using an AlN buffer layer. Appl. Phys. Lett. 1986. 48(5): 353. https://doi.org/10.1063/1.96549

13. Rabani I., Yoo J., Kim H.-S., Lam D.V., Hussain S., Karuppasamy K., Seo Y.-S. Highly dispersive Co3O4 nanoparticles incorporated into a cellulose nanofiber for a high-performance flexible supercapacitor. Nanoscale. 2021. 13(1): 355. https://doi.org/10.1039/D0NR06982E

14. Amano H., Asahi T., Akasaki I. Stimulated Emission Near Ultraviolet at Room Temperature from a GaN Film Grown on Sapphire by MOVPE Using an AlN Buffer Layer. Jpn. J. Appl. Phys. 1990. 29(2): L205. https://doi.org/10.1143/JJAP.29.L205

15. Akasaki I., Amano H., Sota S., Sakai H., Tanaka T., Koike M. Stimulated Emission by Current Injection from an AlGaN/GaN/GaInN Quantum Well Device. Jpn. J. Appl. Phys. 1995. 34(11B): L1517. https://doi.org/10.7567/JJAP.34.L1517

16. Kodama M., Sugimoto M., Hayashi E., Soejima N., Ishiguro O., Kanechika M., Itoh K., Ueda H., Uesugi T., Kachi T. GaN-Based Trench Gate Metal Oxide Semiconductor Field-Effect Transistor Fabricated with Novel Wet Etching. Appl. Phys. Express. 2008. 1: 021104. https://doi.org/10.1143/APEX.1.021104

17. Wraback M., Shen H., Carrano J.C., Collins C.J., Campbell J.C., Dupuis R.D., Schurman M.J., Ferguson I.T. Time-Resolved Electroabsorption Measurement of the electron velocity-field characteristic in GaN. Appl. Phys. Lett. 2000. 76(9): 1155. https://doi.org/10.1063/1.125968

18. Wu J., Walukiewicz W., Yu K.M., Shan W., Ager J.W., Haller E.E., Lu H., Schaff W., Metzger W.K., Kurtz S. Superior radiation resistance of In1−xGaxN alloys: full-solar-spectrum photovoltaic material system. J. Appl. Phys. 2003. 94(10): 6477. https://doi.org/10.1063/1.1618353

19. Wu J., Walukiewicz W., Yu K.M., Ager J.W., Haller E.E., Lu H., Schaff W.J. Small band gap bowing in In1−xGaxN alloys. Appl. Phys. Lett. 2002. 80(25): 4741. https://doi.org/10.1063/1.1489481

20. Singh R., Doppalapudi D., Moustakas T.D., Romano L.T. Phase separation in InGaN thick films and formation of InGaN/GaN double heterostructures in the entire alloy composition. Appl. Phys. Lett. 1997. 70(9): 109. https://doi.org/10.1063/1.118493

21. Rabani I., Yoo J., Bathul Ch., Hussain S., Seo Y.-S. The role of uniformly distributed ZnO nanoparticles on cellulose nanofibers in flexible solid state symmetric supercapacitors. J. Mater. Chem. A. 2021. 9(19): 11580. https://doi.org/10.1039/D1TA01644J

22. Kuwahara Y., Fujii T., Fujiyama Y., Sugiyama T., Iwaya M., Takeuchi T., Kamiyama S., Akasaki I., Amano H. Realization of nitride-based solar cell on freestanding GaN substrate. Appl. Phys. Express. 2010. 3(11): 111001-1. https://doi.org/10.1143/APEX.3.111001

23. Young N.G., Farrell R.M., Hu Y.L., Terao Y., Iza M., Keller S., DenBaars S.P., Nakamura S., Speck J.S. High performance thin quantum barrier InGaN/GaN solar cells on sapphire and bulk (0001) GaN substrates. Appl. Phys. Lett. 2013. 103: 173903-1. https://doi.org/10.1063/1.4826483

24. Neufeld C.J., Cruz S.C., Farrell R.M., Iza M., Lang J.R., Keller S., Nakamura Sh., DenBaars S.P., Speck J.S., Mishra U.K. Effect of doping and polarization on carrier collection in InGaN quantum well solar cells. Appl. Phys. Lett. 2011. 98: 243507-1. https://doi.org/10.1063/1.3595487

25. Shen H., Maes B. Combined plasmonic gratings in organic solar cells. Opt. Express. 2011. 19(S6): A1202. https://doi.org/10.1364/OE.19.0A1202

26. Ahmadov V.I., Mammadov F.Sh., Shamilov T.G., Isayeva A.A., Rafiyev N.M. The analysis of structure and physical properties of Fe-Si-C-based amorphous ribbons and their application perspectives. Adv. Phys. Res. 2025. 7(1): 133.

27. Meng X., Drouard E., Gomard G., Peretti R., Fave A., Seassal C. Combined front and back diffraction gratings for broad band light trapping in thin film solar cell. Opt. Express. 2012. 20(S5): A560. https://doi.org/10.1364/OE.20.00A560

28. Utamuradova Sh.B., Daliev Sh.Kh., Bokiyev B.R., Zarifbaev J.Sh. X-ray spectroscopy of silicon doped with germanium atoms. Adv. Phys. Res. 2024. 6(3): 211.

29. Chriki R., Yanai A., Shappir J., Levy U. Enhanced efficiency of thin film solar cells using a shifted dual grating plasmonic structure. Opt. Express. 2013. 21(S3): A382. https://doi.org/10.1364/OE.21.00A382

30. Hsu W.C., Tong J.K., Branham M.S., Huang Y., Yerci S., Boriskina S.V., Chen G. Mismatched front and back gratings for optimum light trapping in ultra‐thin crystalline silicon solar cells. Opt. Commun. 2016. 377: 52. https://doi.org/10.1016/j.optcom.2016.04.055

31. Isabella O., Vismara R., Ingenito A., Rezaei N., Zeman M. Decoupled front/back dielectric textures for flat ultra‐thin c‐Si solar cells. Opt. Express. 2016. 24(6): A708. https://doi.org/10.1364/OE.24.00A708

32. Lin J., Yu Yu., Xu Zh., Gao F., Zhang Zh., Zeng F., Wang W., Li G. Electronic engineering of transition metal Zn-doped InGaN nanorods arrays for photoelectrochemical water splitting. J. Power Sources. 2020. 450: 227578. https://doi.org/10.1016/j.jpowsour.2019.227578

33. Kumawat U.K., Kumar K., Bhardwaj P., Dhawan A. Indium-rich InGaN/GaN solar cells with improved performance due to plasmonic and dielectric nanogratings. 2019. 7(6): 2469. https://doi.org/10.1002/ese3.436

34. Lin Yu., Yang W., Gu H., Du F., Liao J., Yu D., Xia J., Wang H., Yang Sh., Fang G., Liang Ch. Transparent Recombination Layers Design and Rational Characterizations for Efficient Two-Terminal Perovskite-Based Tandem Solar Cells. Adv. Mater. 2024. 36(31): 2405684. https://doi.org/10.1002/adma.202405684

35. Wang H., Zhao Ch., Yin Li, Li X., Tu X., Lim E.G., Liu Y., Zhao C.Zh. W-doped TiO2 as electron transport layer for high performance solution-processed perovskite solar cells. Appl. Surf. Sci. 2021. 563: 150298. https://doi.org/10.1016/j.apsusc.2021.150298

36. Rabani I., Lee J.-W., Choi S.R., Park J.-Y., Patil S.A., Turpu G.R., Kim M., Soo-Seo Y. Structural engineering of ruthenium decorated zeolitic imidazole framework nanocomposite for hydrogen evolution reactions and supercapacitors. J. Energy Storage. 2023. 62: 106885. https://doi.org/10.1016/j.est.2023.106885

37. Zhao J., Su Zh., Pascual J., Wu H., Wang H., Aldamasy M.H., Zhou Zh., Wang Ch., Li G., Li Zhe, Gao X., Hsu Ch.-Sh., Li M. Suppressed Defects by Functional Thermally Cross-LinkedFullerene for High-Eﬃciency Tin-Lead Perovskite Solar Cells. Adv. Mater. 2024. 36(36): 2406246. https://doi.org/10.1002/adma.202406246

38. Tkach V.V., Kushnir M.V., de Oliveira S.C., de Paiva Martins J.I.F., dos Reis L.V., Garcia J.R., Yagodynets' P.I., Ivanushko Y.G., Morozova T.V., Pochenchuk G.M. The Theoretical Description for the Reductive Indirect Electropolymerization of some Pyridinic Derivatives on Vanadium (III) Oxyhydroxide-modified Cathode. Mater. Int. 2024. 6(1): 7. https://doi.org/10.33263/Materials61.007

39. Mollaamin F., Monajjemi M. Doping of Graphene Nanostructure with Iron, Nickel and Zinc as Selective Detector for the Toxic Gas Removal: A Density Functional Theory Study. C-Journal of Carbon Research. 2023. 9(1): 20. https://doi.org/10.3390/c9010020

40. Tkach V.V., Kushnir M.V., de Oliveira S.C., de Paiva Martins J.I.F., dos Reis L.V., Garcia J.R., Yagodynets' P.I., Ivanushko Y.G., Morozova T.V., Pochenchuk G.M. The Theoretical Description for the Indirect Cathodic Electropolymerization of Pyrrole Derivative over Ferrate and Hypoferrate Ions. Mater. Int. 2023. 5(4): 1. https://doi.org/10.33263/Materials54.001

41. Arrigoni M., Madsen G.K.H. Comparing the performance of LDA and GGA functionals in predicting the T lattice thermal conductivity of III-V semiconductor materials in the zincblende structure: The cases of AlAs and BAs. Comput. Mater. Sci. 2019. 156: 354. https://doi.org/10.1016/j.commatsci.2018.10.005

42. Hegde V.N., Jayaprakash J., Raju J.K., Karthik C.S., Mallu P., Rajashekaramurthy K.S. Investigation on Quantum Computational Analysis and Toxicity Prediction of 4-Nitrophenylisocyanate. Lett. Appl. NanoBioScience. 2023. 12(2): 45. https://doi.org/10.33263/LIANBS122.045

43. Nematov D., Kholmurodov Kh., Stanchik A., Fayzullaev K., Gnatovskaya V., Kudzoev T. A DFT Study of Structure, Electronic and Optical Properties of Se-Doped Kesterite Cu2ZnSnS4 (CZTSSe). Lett. Appl. NanoBioScience. 2023. 12(3): 67. https://doi.org/10.33263/LIANBS123.067

44. Dokhlikova N.V., Fedotov A.S., Grachev D.Y. DFT-Modeling of Hydrogen Adsorption on Fe8O12 and Cr8O12 Clusters in Dehydrogenation of Cumol, Ethylbenzole, Propane and Ethane. Russ. J. Phys. Chem. B. 2025. 19(1): 41. https://doi.org/10.1134/S1990793124701628

45. Grishin M.V., Gatin A.K., Sarvadii S.Y., Slutskii V.G., Kharitonov V.A. Quantum Chemical Simulation of Reactions Involved in Electrically Enhanced Reduction of Nickel and Copper Nanooxides with Carbon Monoxide. Russ. J. Phys. Chem. B. 2024. 18(5): 1275. https://doi.org/10.1134/S199079312470088X

46. Ilawe N.V., Zimmerman J.A., Wong B.M. Breaking Badly: DFT-D2 Gives Sizeable Errors for Tensile Strengths in Palladium-Hydride Solids. J. Chem. Theory Comput. 2015. 11(11): 5426. https://doi.org/10.1021/acs.jctc.5b00653

47. Touhami, H., Almi, K., Lakel, S., Boumezrag M.N.E. Alkali Doping Nickel Oxide Thin Films Using Sol-Gel Spin Coated and Density Functional Theory: Structural and Physical Properties. Russ. J. Phys. Chem. B. 2023. 17(5): 1057. https://doi.org/10.1134/S1990793123050287

48. Xiong Q.Q. First-Principles Prediction on Structural, Elastic, Mechanical, and Electronic Properties of Chalcogenide Perovskite CaZrS3 under Pressure. Russ. J. Phys. Chem. B. 2024. 18(3): 638. https://doi.org/10.1134/S1990793124700155

49. Tovbin Y.K. Modeling of Processes and Physicochemical Properties of Fluids in the Near- and Supercritical Regions of State Parameters: Review. Russ. J. Phys. Chem. B. 2023. 17(8): 1569. https://doi.org/10.1134/S1990793123080018

50. Kourchid K., Alaya R., Bouguila N., Abassi H., Mbarki M. Theoretical Predictions of Structural, Electronic, and Optical Properties of α and β Phases of In2S3. Russ. J. Phys. Chem. B. 2024. 18(1): 37. https://doi.org/10.1134/S1990793124010317

51. Mollaamin F. Competitive Intracellular Hydrogen-Nanocarrier Among Aluminum, Carbon, or Silicon Implantation: a Novel Technology of Eco-Friendly Energy Storage using Research Density Functional Theory. Russ. J. Phys. Chem. B. 2024. 18: 805. https://doi.org/10.1134/S1990793124700131

52. Frisch M.J., Trucks G.W., Schlegel H.B., Scuseria G.E., Robb M.A., Cheeseman J.R., Scalmani G., Barone V., Petersson G.A., Nakatsuji H., Li X., Caricato M., Marenich A.V., Bloino J., Janesko B.G., Gomperts R., Mennucci B., Hratchian H.P., Ortiz J.V., Izmaylov A.F., Sonnenberg J.L., Williams-Young D., Ding F., Lipparini F., Egidi F., Goings J., Peng B., Petrone A., Henderson T., Ranasinghe D., Zakrzewski V.G., Gao J., Rega N., Zheng G., Liang W., Hada M., Ehara M., Toyota K., Fukuda R., Hasegawa J., Ishida M., Nakajima T., Honda Y., Kitao O., Nakai H., Vreven T., Throssell K., Montgomery Jr. J.A., Peralta J.E., Ogliaro F., Bearpark M.J., Heyd J.J., Brothers E.N., Kudin K.N., Staroverov V.N., Keith T.A., Kobayashi R., Normand J., Raghavachari K., Rendell A.P., Burant J.C., Iyengar S.S., Tomasi J., Cossi M., Millam J.M., Klene M., Adamo C., Cammi R., Ochterski J.W., Martin R.L., Morokuma K., Farkas O., Foresman J.B., Fox D.J. Gaussian 16, Revision C.01, Gaussian, Inc., Wallingford CT, 2016.

53. GaussView, Version 6.06.16, Dennington, Roy; Keith, Todd A.; Millam, John M. Semichem Inc., Shawnee Mission, KS, 2016.

54. O'Boyle N.M., Tenderholt A.L., Langner K.M. cclib: A library for package-independent computational chemistry algorithms. J. Comp. Chem. 2008. 29(5): 839. https://doi.org/10.1002/jcc.20823

55. Steinmann S.N., Mob Y., Corminboeuf C. How do electron localization functions describe π-electron delocalization? Phys. Chem. Chem. Phys. 2011. 13(46): 20584. https://doi.org/10.1039/c1cp21055f

56. Lu T., Chen F. Multiwfn: A multifunctional wavefunction analyzer. J. Comput. Chem. 2012. 33(5): 580. https://doi.org/10.1002/jcc.22885

57. Lu T. A comprehensive electron wavefunction analysis toolbox for chemists, Multiwfn. J. Chem. Phys. 2024. 161: 082503. https://doi.org/10.1063/5.0216272

58. Uzah T.T. Theoretical Evaluation of Urea Derivatives on Fe (110) and Sn (111) Surfaces: DFT and Monte Carlo Simulation Approaches. Mater. Int. 2025. 7(1): 2. https://doi.org/10.33263/Materials71.002

59. Trontelj Z., Pirnat J., Jazbinšek V., Lužnik J., Srčič S., Lavrič Z., Beguš S., Apih T., Žagar V., Seliger, J. Nuclear Quadrupole Resonance (NQR)-A Useful Spectroscopic Tool in Pharmacy for the Study of Polymorphism. Crystals. 2020. 10(6): 450. https://doi.org/10.3390/cryst10060450

60. Sciotto R., Ruiz Alvarado I.A., Schmidt W.G. Substrate Doping and Defect Influence on P-Rich InP(001):H Surface Properties. Surfaces. 2024. 7(1): 79. https://doi.org/10.3390/surfaces7010006

61. Luo J., Wang C., Wang Z., Guo Q., Yang J., Rui Zhou R., Matano K., Oguchi T., Ren Z. NMR and NQR studies on transition-metal arsenide superconductors LaRu2As2, KCa2Fe4As4F2, and A2Cr3As3*. Chin. Phys. B. 2020. 29(6): 067402. https://doi.org/10.1088/1674-1056/ab892d

62. Mollaamin F., Monajjemi M. Designing novel nanomaterials for Li-ion batteries: A physico-chemical study through hydrogen-powered horizons. New Mater. Compd. Appl. 2024. 8(3): 303. https://doi.org/10.62476/nmca83303

63. Sohail U., Ullah F., Binti Zainal Arfan N.H., Abdul Hamid M.H.S., Mahmood T., Sheikh N.S., Ayub K. Transition Metal Sensing with Nitrogenated Holey Graphene: A First-Principles Investigation. Molecules. 2023. 28(10): 4060. https://doi.org/10.3390/molecules28104060