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Investigating the effect of titanium atom doping on C3N monolayer

Document Type : Research Paper

Authors

Department of Physics, Kermanshah Branch, Islamic Azad University, Kermanshah - Iran

Abstract

This article investigates the structural, electronic, optical, and thermoelectric properties of a titanium atom doped into a C3N monolayer using the Wien2K computational code and first principles calculations within the density functional theory framework. The study of electronic properties reveals metallic behavior in this two-dimensional structure. Optical properties demonstrate optical anisotropy in both the x and z directions. Analysis of the thermoelectric properties of the C3N@Ti single layer using the semi-classical Boltzmann theory indicates that this layer not only possesses a low Seebeck coefficient but also exhibits very small thermoelectric efficiency, limiting its thermoelectric application.

Highlights

  1. Fiori G, Bonaccorso F, Iannaccone G, Palacios T, Neumaier D, Seabaugh A, Banerjee S.K, Colombo L. Electronics based on two dimensional materials. Nature nanotechnology. 2014;9.

 

  1. Zhang S, Zhou J, Wang Q, Chen X, Kawazoe Y, Jena P. Penta-graphene: A newcarbon allotrope. Proceedings of the National Academy of Sciences. 2015;112.

 

  1. Miró P, Marth A, Thomas H. An atlas oftwo-dimensional materials. Chemical Society Reviews. 2014;43.

 

  1. Behzad S. Calculation of band structure, dielectric function and electron energy lossspectrum of bilayer h-BN under biaxial strain. Journal of Research on Many-body Systems. 2019;9.

 

  1. Geim A.K, Grigorieva I.V. Van der Waals heterostructures. Nature. 2013;499.

 

  1. Deng D, Novoselov K.S, Fu Q, Zheng N, Tian Z, Bao X. Catalysis with two-dimensional materials and their heterostructures. Nature Nanotech. 2016;11.

 

  1. Che W, Cheng W, Yao T, Tang F, Liu W, Su H, Huang Y, Liu Q, Liu J, Hu F, Pan Z, Sun Z, Wei Sh. Fast Photoelectron Transfer in (Cring)–C3N4 Plane Heterostructural Nanosheets for Overall Water Splitting. J. Am. Soc. 2017;139.

 

  1. Novoselovet K.S, Geim A.K, Morozov S.V, Jiang D, Zhang Y, Dubonos S.V, Grigorieva I.V, Firsov A.A. Electric Field Effect in Atomically Thin Carbon Films. Science. 2004;306.

 

  1. Eshkalak K.E, Sadeghzadeh S, Molaei F. Interfacial Thermal Resistance Mechanism for the Polyaniline(C3N)–Graphene Heterostructure. The Journal of Physical Chemistry C. 2020;124.

 

  1. Cholaki E, Nia B.A, Rezaee S, Parsamehr S. Calculation of structural, electronic, magnetic and optical properties of C3N monolayer substituted with magnesium. Eur. Phys. J. Appl. Phys. 2024;99.

 

  1. Vilé G, Albani D, Nachtegaal M, Chen Z, Dontsova D, Antonietti M, López N, Pérez-Ramírez J. A Stable Single-Site Palladium Catalyst for Hydrogenations. Angew. Chem. Int. Ed. 2015;54.

 

  1. He B.L, Shen J.S, Tian Z.X. Iron-embedded C2N monolayer: a promising low-cost and high-activity single-atom catalyst for CO oxidation. Phys. Chem. Chem. Phys. 2016;18.

 

  1. Zhou X, Feng W, Guan S, Fu B, Su W, Yao Y. Computational characterization omonolayer C3N: a two-dimensional nitrogen-graphene crystal. J. Mater. 2017;32.

 

  1. Mahmood J, Lee E.K, Jung M, Shin D, Jeon I.Y, Jung S.M, Choi H.J, Seo J.M, Bae S.Y, Sohn S.D, Park N, Oh J.H, Shin H.J, Baek J.B. Nitrogenated holey two-dimensional structures. Nature communications. 2015;6.

 

  1. Zhu G, Lü K, Sun Q, Kawazoe Y, Jena P. Lithium-doped triazine-based graphitic C3N4 sheet for hydrogen storage at ambient temperature. Computational materials science. 2014;81.

 

  1. Cholaki E, Arghavani Nia B, Sahafi M.H. Investigation of Thermoelectric, Dynamical, Electron and Optical Properties of C3N Monolayer Using First Principles Calculations. Iranian Journal of Applied Physics. 2024;14.

 

  1. Molaei F, Eshkalak K.E, Sadeghzadeh S, Siavoshi H. Assessing mechanical properties of single-layer B-doped C3N and N-doped BC3 nanosheets and their hybrid. Computational Materials Science. 2021;192.

 

  1. Chen Z, Wang H, Li Z.J. First-principles study of two dimensional C3N and its derivatives. RSC advances. 2020;10.

 

  1. Bafekry A, Nguyen C, Obeid M, Ghergherehchi M. Modulating the electro-optical properties of doped C3N monolayers and graphene bilayers via mechanical strain and pressure. New J. Chem. 2020;44.

 

  1. Rao X, Si Q, Shi T, Han X, Ma S. Fe-doped C3N monolayer as a promising SAC for CO oxidation with low temperature and high reactivity. Computational and Theoretical Chemistry. 2021;1194.

 

  1. Deshpande S, Deshpande M, Hussain T, Ahuja R. Binding and optical characteristicsof polycyclic aromatic hydrocarbons and their nitroderivatives adsorbed on the C3N monolayer. New Journal of Chemistry. 2022;46.

 

  1. Panigrahi P, Sajjad M, Singh D, Hussain T, Larsson J.A, Ahuja R, Singh N. Two-dimensional Nitrogenated Holey Graphene (C2N) monolayer based glucose sensor for diabetes Mellitus. Applied Surface Science. 2022;573.

 

  1. Kim J, Kim H, Kim J, Bae H, Singh A, Hussain T, Lee H. Calcium-Decorated Polygon-Graphenes for Hydrogen Storage. ACS Applied Energy Materials. 2023;6.

 

  1. Niu X, Zhang X, Shi A, Sun D, Guan R, Shan W, Chi F, Li Sh, Wang B, Zhang X. The regulating effect of twisted angle on the photocatalytic overall water splitting for C3N/C3B heterojunction. Applied Physics Letters. 2023;122.

 

  1. Yu F, Yu Z, Xu Z, Xiong J, Fan Q, Feng X, Tao Y, Hua J, Luo F. Heteroatom engineering of polymeric carbon nitride heterojunctions for boosting photocatalytic reduction of hexavalent uranium. Molecular Systems Design & Engineering. 2020;4.

 

  1. Huang L, Zhou D, Yuan J, Li C, Hong D. Influences of different temperatures on the mechanical properties and wear resistance against Ti6Al4V of Ti doped diamond-like carbon deposited on cemented carbide. Vacuum. 2021;189.‏

 

  1. Wang T, Xin J, Li Z, Fan Y, Wang Y. Application of single-atom Ti-doped gC 3 N 4 in photocatalytic

H 2 O 2 production. Materials Advances. 2023;22.

 

  1. Schwarz K, Blaha P, Madsen G.K.H. Electronic structure calculations of solids using the WIEN2k package for material sciences. Computer physics communications. 2002;147.

 

  1. Agrawal S, Kaushal G, Srivastava A. Electron transport in C3N monolayer: DFT analysis of volatile organic compound sensing. Chemical Physics Letters. 2021;762.

 

  1. Wang X, Li Q, Wang H, Gao Y, Hou J, Shao J. Anisotropic carrier mobility in single-and bi-layer C3N sheets. Physica B: Condensed Matter. 2018;537.

 

  1. Babar V, Sharma S, Schwingenschlögl U. Highly sensitive sensing of NO and NO2 gases by monolayer C3N. Advanced Theory and Simulations. 2018;1.

 

  1. Vanithakumari S.C, Nanda K.K. A universal relation for the cohesive energy of nanoparticles. Physics Letters A. 2008;372.

 

  1. Gao Y, Wang H, Sun M, Ding Y, Zhang L, Li Q, Zhang J. First-principles study of phononic thermal transport in monolayer C3N: a comparison with graphene. arXiv: Materials Science. 2017;107.

 

  1. Diakite Y.I, Traore S.D, Malozovsky Y, Khamala B, Franklin L, Bagayoko D. Accurate Electronic, Transport, and Bulk Properties of Gallium Arsenide (GaAs). arXiv preprint arXiv. 2016;4.

 

  1. Hazarika R, Kalita B. Site selective behaviour of B, C and N doping in MgO monolayers towards spintronic and optoelectronic applications. Materials Science in Semiconductor Processing. 2023;162.

 

  1. Anjami A, Boochani A, Elahi S.M, Akbari H. Ab-initio study of mechanical, half-metallic and optical properties of Mn2ZrX (X= Ge, Si) compounds. Results in physics. 2017;7.

Keywords

References
  1. Fiori G, Bonaccorso F, Iannaccone G, Palacios T, Neumaier D, Seabaugh A, Banerjee S.K, Colombo L. Electronics based on two dimensional materials. Nature nanotechnology. 2014;9.

 

  1. Zhang S, Zhou J, Wang Q, Chen X, Kawazoe Y, Jena P. Penta-graphene: A newcarbon allotrope. Proceedings of the National Academy of Sciences. 2015;112.

 

  1. Miró P, Marth A, Thomas H. An atlas oftwo-dimensional materials. Chemical Society Reviews. 2014;43.

 

  1. Behzad S. Calculation of band structure, dielectric function and electron energy lossspectrum of bilayer h-BN under biaxial strain. Journal of Research on Many-body Systems. 2019;9.

 

  1. Geim A.K, Grigorieva I.V. Van der Waals heterostructures. Nature. 2013;499.

 

  1. Deng D, Novoselov K.S, Fu Q, Zheng N, Tian Z, Bao X. Catalysis with two-dimensional materials and their heterostructures. Nature Nanotech. 2016;11.

 

  1. Che W, Cheng W, Yao T, Tang F, Liu W, Su H, Huang Y, Liu Q, Liu J, Hu F, Pan Z, Sun Z, Wei Sh. Fast Photoelectron Transfer in (Cring)–C3N4 Plane Heterostructural Nanosheets for Overall Water Splitting. J. Am. Soc. 2017;139.

 

  1. Novoselovet K.S, Geim A.K, Morozov S.V, Jiang D, Zhang Y, Dubonos S.V, Grigorieva I.V, Firsov A.A. Electric Field Effect in Atomically Thin Carbon Films. Science. 2004;306.

 

  1. Eshkalak K.E, Sadeghzadeh S, Molaei F. Interfacial Thermal Resistance Mechanism for the Polyaniline(C3N)–Graphene Heterostructure. The Journal of Physical Chemistry C. 2020;124.

 

  1. Cholaki E, Nia B.A, Rezaee S, Parsamehr S. Calculation of structural, electronic, magnetic and optical properties of C3N monolayer substituted with magnesium. Eur. Phys. J. Appl. Phys. 2024;99.

 

  1. Vilé G, Albani D, Nachtegaal M, Chen Z, Dontsova D, Antonietti M, López N, Pérez-Ramírez J. A Stable Single-Site Palladium Catalyst for Hydrogenations. Angew. Chem. Int. Ed. 2015;54.

 

  1. He B.L, Shen J.S, Tian Z.X. Iron-embedded C2N monolayer: a promising low-cost and high-activity single-atom catalyst for CO oxidation. Phys. Chem. Chem. Phys. 2016;18.

 

  1. Zhou X, Feng W, Guan S, Fu B, Su W, Yao Y. Computational characterization omonolayer C3N: a two-dimensional nitrogen-graphene crystal. J. Mater. 2017;32.

 

  1. Mahmood J, Lee E.K, Jung M, Shin D, Jeon I.Y, Jung S.M, Choi H.J, Seo J.M, Bae S.Y, Sohn S.D, Park N, Oh J.H, Shin H.J, Baek J.B. Nitrogenated holey two-dimensional structures. Nature communications. 2015;6.

 

  1. Zhu G, Lü K, Sun Q, Kawazoe Y, Jena P. Lithium-doped triazine-based graphitic C3N4 sheet for hydrogen storage at ambient temperature. Computational materials science. 2014;81.

 

  1. Cholaki E, Arghavani Nia B, Sahafi M.H. Investigation of Thermoelectric, Dynamical, Electron and Optical Properties of C3N Monolayer Using First Principles Calculations. Iranian Journal of Applied Physics. 2024;14.

 

  1. Molaei F, Eshkalak K.E, Sadeghzadeh S, Siavoshi H. Assessing mechanical properties of single-layer B-doped C3N and N-doped BC3 nanosheets and their hybrid. Computational Materials Science. 2021;192.

 

  1. Chen Z, Wang H, Li Z.J. First-principles study of two dimensional C3N and its derivatives. RSC advances. 2020;10.

 

  1. Bafekry A, Nguyen C, Obeid M, Ghergherehchi M. Modulating the electro-optical properties of doped C3N monolayers and graphene bilayers via mechanical strain and pressure. New J. Chem. 2020;44.

 

  1. Rao X, Si Q, Shi T, Han X, Ma S. Fe-doped C3N monolayer as a promising SAC for CO oxidation with low temperature and high reactivity. Computational and Theoretical Chemistry. 2021;1194.

 

  1. Deshpande S, Deshpande M, Hussain T, Ahuja R. Binding and optical characteristicsof polycyclic aromatic hydrocarbons and their nitroderivatives adsorbed on the C3N monolayer. New Journal of Chemistry. 2022;46.

 

  1. Panigrahi P, Sajjad M, Singh D, Hussain T, Larsson J.A, Ahuja R, Singh N. Two-dimensional Nitrogenated Holey Graphene (C2N) monolayer based glucose sensor for diabetes Mellitus. Applied Surface Science. 2022;573.

 

  1. Kim J, Kim H, Kim J, Bae H, Singh A, Hussain T, Lee H. Calcium-Decorated Polygon-Graphenes for Hydrogen Storage. ACS Applied Energy Materials. 2023;6.

 

  1. Niu X, Zhang X, Shi A, Sun D, Guan R, Shan W, Chi F, Li Sh, Wang B, Zhang X. The regulating effect of twisted angle on the photocatalytic overall water splitting for C3N/C3B heterojunction. Applied Physics Letters. 2023;122.

 

  1. Yu F, Yu Z, Xu Z, Xiong J, Fan Q, Feng X, Tao Y, Hua J, Luo F. Heteroatom engineering of polymeric carbon nitride heterojunctions for boosting photocatalytic reduction of hexavalent uranium. Molecular Systems Design & Engineering. 2020;4.

 

  1. Huang L, Zhou D, Yuan J, Li C, Hong D. Influences of different temperatures on the mechanical properties and wear resistance against Ti6Al4V of Ti doped diamond-like carbon deposited on cemented carbide. Vacuum. 2021;189.‏

 

  1. Wang T, Xin J, Li Z, Fan Y, Wang Y. Application of single-atom Ti-doped gC 3 N 4 in photocatalytic

H 2 O 2 production. Materials Advances. 2023;22.

 

  1. Schwarz K, Blaha P, Madsen G.K.H. Electronic structure calculations of solids using the WIEN2k package for material sciences. Computer physics communications. 2002;147.

 

  1. Agrawal S, Kaushal G, Srivastava A. Electron transport in C3N monolayer: DFT analysis of volatile organic compound sensing. Chemical Physics Letters. 2021;762.

 

  1. Wang X, Li Q, Wang H, Gao Y, Hou J, Shao J. Anisotropic carrier mobility in single-and bi-layer C3N sheets. Physica B: Condensed Matter. 2018;537.

 

  1. Babar V, Sharma S, Schwingenschlögl U. Highly sensitive sensing of NO and NO2 gases by monolayer C3N. Advanced Theory and Simulations. 2018;1.

 

  1. Vanithakumari S.C, Nanda K.K. A universal relation for the cohesive energy of nanoparticles. Physics Letters A. 2008;372.

 

  1. Gao Y, Wang H, Sun M, Ding Y, Zhang L, Li Q, Zhang J. First-principles study of phononic thermal transport in monolayer C3N: a comparison with graphene. arXiv: Materials Science. 2017;107.

 

  1. Diakite Y.I, Traore S.D, Malozovsky Y, Khamala B, Franklin L, Bagayoko D. Accurate Electronic, Transport, and Bulk Properties of Gallium Arsenide (GaAs). arXiv preprint arXiv. 2016;4.

 

  1. Hazarika R, Kalita B. Site selective behaviour of B, C and N doping in MgO monolayers towards spintronic and optoelectronic applications. Materials Science in Semiconductor Processing. 2023;162.

 

  1. Anjami A, Boochani A, Elahi S.M, Akbari H. Ab-initio study of mechanical, half-metallic and optical properties of Mn2ZrX (X= Ge, Si) compounds. Results in physics. 2017;7.
Journal of Nuclear Science, Engineering and Technology (JONSAT)
Volume 46, Issue 2 - Serial Number 112
June 2025
Pages 70-80
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