Electronic and Optical Properties of Rare Earth Atoms Doped Niobium Dichalcogenides NbX₂ (X=S, Se) Monolayers: A First Principle Study

Authors

  • Godwin Joseph Ibeh
    Department of Physics, Nigerian Defence Academy, Kaduna State, Nigeria
  • Jabir Adamu Tahir
    Department of Physics, Nigerian Defence Academy, Kaduna State, Nigeria; Department of Physics, Kaduna State University, PMB 2339, Kaduna State, Nigeria
  • Shuaibu Alhassan
    Department of Physics, Kaduna State University, PMB 2339, Kaduna State, Nigeria

Keywords:

Time dependent density functional theory (TDDFT) , electronic and optical properties , Rare Earth doping

Abstract

A First-principles calculation has been carried out to study the electronic, and optical properties of RE (La and Sm) atoms doped monolayer NbX2 (X=S, Se). The properties are studied through the use of density functional theory (DFT) with Perdew–Burke–Ernzerhof-generalized gradient approximation (PBE-GGA) as exchange correlation functional and Time dependent density functional theory (TDDFT) as implementation in Quantum ESPRESSO code. The electronic band structures, as well as density of states (DOS) of these structures, show both are metallic in nature. The analysis of optical properties reveals that both La and Sm doped NbX2 (X= S, Se) Monolayer possess maximum absorptivity in the UV range of incident photon’s energy with minimum energy loss and decrease in reflectivity. Our complete study about the considered compounds describes them as potential candidates for technological applications in plasmonic and optoelectronic devices.

Dimensions

Wang, Q.H.; Kalantar-Zadeh, K.; Kis, A.; Coleman, J.N.; Strano, M.S. Electronics and optoelectronics of two-dimensional transition metal dichalcogenides. Nat. Nanotechnol. 7, (2012) 699–712.

Zhang, K.; Feng, S.; Wang, J.; Azcatl, A.; Lu, N.; Addou, R.; Wang, N.; Zhou, C.; Lerach, J.; Bojan, V.; et al. Manganese Doping of Monolayer MoS2: The Substrate Is Critical. Nano Lett. 15, (2015) 6586–6591.

Wang, Y.; Tseng, L.-T.; Murmu, P.P.; Bao, N.; Kennedy, J.; Ionesc, M.; Ding, J.; Suzuki, K.; Li, S.; Yi, J. Defects engineering induced room temperature ferromagnetism in transition metal doped MoS2. Mater. Des. 121 (2017) 77–84.

Li, W.; Huang, J.; Han, B.; Xie, C.; Huang, X.; Tian, K.; Zeng, Y.; Zhao, Z.; Gao, P.; Zhang, Y.; et al. Molten-Salt-Assisted Chemical Vapor Deposition Process for Substitutional Doping of Monolayer MoS2 and Effectively Altering the Electronic Structure and Phononic Properties. Adv. Sci. 7 (2020) 2001080.

Tang, J.; Wei, Z.; Wang, Q.; Wang, Y.; Han, B.; Li, X.; Huang, B.; Liao, M.; Liu, J.; Li, N.; et al. In Situ Oxygen Doping of Monolayer MoS2 for Novel Electronics. Small 16 (2020) 2004276.

Zhao, Y.; Xu, K.; Pan, F.; Zhou, C.; Zhou, F.; Chai, Y. Doping, Contact and Interface Engineering of Two-Dimensional Layered Transition Metal Dichalcogenides Transistors. Adv. Funct. Mater, 27 (2017)1603484.

Qin, Z.; Loh, L.; Wang, J.; Xu, X.; Zhang, Q.; Haas, B.; Alvarez, C.; Okuno, H.; Yong, J.Z.; Schultz, T.; et al. Growth of Nb-Doped Monolayer WS2 by Liquid-Phase Precursor Mixing. ACS Nano 13 (2019) 10768–10775.

Zhang, F.; Zheng, B.; Sebastian, A.; Olson, D.H.; Liu, M.; Fujisawa, K.; Pham, Y.T.H.; Jimenez, V.O.; Kalappattil, V.; Miao, L.; et al. Monolayer Vanadium-Doped Tungsten Disulfide: A Room-Temperature Dilute Magnetic Semiconductor. Adv. Sci. 7 (2020) 2001174.

Pham, Y.T.H.; Liu, M.; Jimenez, V.O.; Yu, Z.; Kalappattil, V.; Zhang, F.; Wang, K.; Williams, T.; Terrones, M.; Phan, M.H. Tunable Ferromagnetism and Thermally Induced Spin Flip in Vanadium-Doped Tungsten Diselenide Monolayers at Room Temperature. Adv. Mater. 32 (2020) 2003607.

Fu, S.; Kang, K.; Shayan, K.; Yoshimura, A.; Dadras, S.; Wang, X.; Zhang, L.; Chen, S.; Liu, N.; Jindal, A.; et al. Enabling room temperature ferromagnetism in monolayer MoS2 via in situ iron-doping. Nat. Commun. 11 (2020) 2034.

Zhang, K.; Bersch, B.M.; Joshi, J.; Addou, R.; Cormier, C.R.; Zhang, C.; Xu, K.; Briggs, N.C.; Wang, K.; Subramanian, S.; et al. Tuning the Electronic and Photonic Properties of Monolayer MoS2 via In Situ Rhenium Substitutional Doping. Adv. Funct. Mater. 28 (2018) 1706950.

Cai, Z.; Shen, T.; Zhu, Q.; Feng, S.; Yu, Q.; Liu, J.; Tang, L.; Zhao, Y.; Wang, J.; Liu, B.; et al. Dual-Additive Assisted Chemical Vapor Deposition for the Growth of Mn-Doped 2D MoS2 with Tunable Electronic Properties. Small , 16 (2020) 1903181.

Feng, S.; Lin, Z.; Gan, X.; Lv, R.; Terrones, M. Doping two-dimensional materials: Ultra-sensitive sensors, band gap tuning and ferromagnetic monolayers. Nanoscale Horiz. 2017, 2, 72–80.

Qin, X.; Liu, X.; Huang, W.; Bettinelli, M.; Liu, X. Lanthanide-Activated Phosphors Based on 4f-5d Optical Transitions: Theoretical and Experimental Aspects. Chem. Rev. , 117 (2017) 4488–4527.

Gai, S.; Li, C.; Yang, P.; Lin, J. Recent progress in rare earth micro/nanocrystals: Soft chemical synthesis, luminescent properties, and biomedical applications. Chem. Rev. 114 (2014) 2343–2389.

Bai, G.; Yuan, S.; Zhao, Y.; Yang, Z.; Choi, S.Y.; Chai, Y.; Yu, S.F.; Lau, S.P.; Hao, J. 2D Layered Materials of Rare-Earth Er-Doped MoS2 with NIR-to-NIR Down- and Up-Conversion Photoluminescence. Adv. Mater. 28 (2016) 7472–7477.

Zhao, Q.; Lu, Q.; Liu, Y.; Zhang, M. Two-dimensional Dy doped MoS2 ferromagnetic sheets. Appl. Surf. Sci. 471 (2019) 118–123.

Ouma, C.N.M.; Singh, S.; Obodo, K.O.; Amolo, G.O.; Romero, A.H. Controlling the magnetic and optical responses of a MoS2 monolayer by lanthanide substitutional doping: A first-principles study. Phys. Chem. Chem. Phys. 19 (2017) 25555–25563.

Majid, A.; Imtiaz, A.; Yoshiya, M. A density functional theory study of electronic and magnetic properties of rare earth doped monolayered molybdenum disulphide. J. Appl. Phys, 120 (2016) 142124.

Zhang, Z.; Zhao, H.; Zhang, C.; Luo, F.; Du, Y. Rare-earth-incorporated low-dimensional chalcogenides: Dry-method syntheses and applications. InfoMat 2 (2020) 466–482.

Ni, JunJie, Lu Yang, and TianYun Wang. "Effect of transition metal doping on the photoelectric structure of single layer NbS2 under defects." Modern Physics Letters B 38(04) (2024) 2350222.

M. Tang, P. Zhao, L. Wang, L. Zhu, Z. Wu, D. Zhang Density functional theory study of adsorption of dissolved gas in transformer oil on a metal (Ag, Pd, and Pt)-doped NbSe2 monolayer ACS Appl. Nano Mater., 6 (2023) 5517-5526,

X. Lv, W. Wei, Q. Sun, B. Huang, Y. Dai A first-principles study of NbSe2 monolayer as anode materials for rechargeable lithium-ion and sodium-ion batteries J. Phys. D. Appl. Phys., 50 (2017) 235501,

Ni, Junjie, Lu Yang, and Shu Chen. "Effect of transition metal doping on the photoelectric effect of monolayer NbS2 under strain: First-principles calculations." Modern Physics Letters B 38(04) (2024) 2450001.

P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G.L. Chiarotti, M. Cococcioni, I. Dabo, A. Dal Corso, S. de Gironcoli, S. Fabris, G. Fratesi, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. MartinSamos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A.P. Seitsonen, A. Smogunov, P. Umari, R.M. Wentzcovitch QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials J. Phys. Condens. Matter, 21 (2009) 395502,

J.P. Perdew, K. Burke, M. Ernzerhof Generalized gradient approximation made simple Phys. Rev. Lett., 77 (1996) 3865-3868

M.B. Solanki, S. Shinde, B.B. Parekh First-principles calculation of the electronic structure, elastic and optical properties of LiSn2N3 nitrogen base stable perovskite semiconductor materialMater. Today Proc., 67 (2022), 943-947

L.J. Bartolotti, K. FlurchickAn introduction to density functional theory Rev. Comput. Chem. (1996) 187-216

M. Oumertem, D. Maouche, S. Berri, N. Bouarissa, D.P. Rai, R. Khenata, M. IbrirTheoretical investigation of the structural, electronic and thermodynamic properties of cubic and orthorhombic XZrS3 (X = Ba,Sr,Ca) compoundsJ. Comput. Electron., 18 (2019) 415-427

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Published

2025-07-07

How to Cite

Electronic and Optical Properties of Rare Earth Atoms Doped Niobium Dichalcogenides NbX₂ (X=S, Se) Monolayers: A First Principle Study. (2025). Lafia Journal of Scientific and Industrial Research, 3(2), 71-78. https://doi.org/10.62050/ljsir2025.v3n2.548

Issue

Volume 3, Issue 2 (October, 2025), Lafia Journal of Scientific and Industrial Research (LJSIR)

Section

Physical Sciences
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How to Cite

Electronic and Optical Properties of Rare Earth Atoms Doped Niobium Dichalcogenides NbX₂ (X=S, Se) Monolayers: A First Principle Study. (2025). Lafia Journal of Scientific and Industrial Research, 3(2), 71-78. https://doi.org/10.62050/ljsir2025.v3n2.548

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