Skip to main content
Disciplines
Automotive Business IT + Informatics Construction + Real Estate Electrical Engineering + Electronics Energy + Sustainability Insurance + Risk Finance + Banking Management + Leadership Marketing + Sales Mechanical Engineering + Materials
DE
EN
Books
Journals
Events
Topic Page
Marketing
Start single access now
Access for companies
12th International Engine Congress 2025 | 25. + 26. February 2025

Meeting Place for the Powertrain and Sustainable Fuels Community

The congress will examine the future role of the internal combustion engine and its non-fossil fuels from a global perspective with leading experts. Be part of it! More information and booking options are available on our website.
EXTENDED SEARCH
Log in
Top
Journal of Computational Electronics
Published in:

19-10-2023

Comparative study for effect of Ti, Nb and W incorporation on the electronic and optical properties of pristine hafnia (m-HfO2): DFT theoretical prospective

Authors: El-Sayed R. Khattab, Walid M. I. Hassan, Tamer S. El-Shazly, Magdy A. M. Ibrahim, Sayed S. Abd El Rehim

Published in: Journal of Computational Electronics | Issue 6/2023

Log in

Activate our intelligent search to find suitable subject content or patents.

search-config
loading …

Abstract

First-principles calculations using the Hubbard approach (DFT + U) with PBEsol correlation were performed to compare the effects of incorporating 3d, 4d, and 5d metal atoms on the electronic and optical properties of m-HfO2. Incorporating metal atoms in the HfO2 crystal structure shifted the band gap edges and lowered the conduction band minimum, reducing the band gap as follows: 5.24 eV for HfO2, 3.26 eV for HfO2:Ti, 1.12 eV for HfO2:W, and 0.92 eV for HfO2:Nb. Total and partial density of states calculations showed that the valence band maximum of pristine HfO2 is mainly constructed from O 2p states, while the conduction band minimum is mainly from Hf 4d states. For doped crystals, the conduction band minimum is mainly from 3d states of Ti, 4d states of Nb, and 5d states of W. For pristine HfO2, the calculated dielectric constant, reflectivity and refractive index match available experimental and theoretical data. For doped systems, incorporating Nb (4d metal) and W (5d metal) had similar effects on the electronic and optical properties of HfO2, differing more from incorporating Ti (3d metal). HfO2 absorption roughly doubled upon Ti atom insertion (HfO2:Ti). Based on the results of this study, we would like to emphasize that these results provide a solid theoretical starting point that motivates further experimental studies into the application potential of these doped metal oxide systems.
previous article Investigating electronic, optical, and structural properties of beryllium oxide zigzag nanotubes using DFT
next article Efficient implementation of a DSIG-JLT-based multiplexer and demultiplexer using different logic styles at 20-nm technology

Dont have a licence yet? Then find out more about our products and how to get one now:

Springer Professional "Wirtschaft+Technik"

Online-Abonnement

Mit Springer Professional "Wirtschaft+Technik" erhalten Sie Zugriff auf:

  • über 102.000 Bücher
  • über 537 Zeitschriften

aus folgenden Fachgebieten:

  • Automobil + Motoren
  • Bauwesen + Immobilien
  • Business IT + Informatik
  • Elektrotechnik + Elektronik
  • Energie + Nachhaltigkeit
  • Finance + Banking
  • Management + Führung
  • Marketing + Vertrieb
  • Maschinenbau + Werkstoffe
  • Versicherung + Risiko

Jetzt Wissensvorsprung sichern!

inform now

Springer Professional "Technik"

Online-Abonnement

Mit Springer Professional "Technik" erhalten Sie Zugriff auf:

  • über 67.000 Bücher
  • über 390 Zeitschriften

aus folgenden Fachgebieten:

  • Automobil + Motoren
  • Bauwesen + Immobilien
  • Business IT + Informatik
  • Elektrotechnik + Elektronik
  • Energie + Nachhaltigkeit
  • Maschinenbau + Werkstoffe




 

Jetzt Wissensvorsprung sichern!

inform now

Springer Professional "Wirtschaft"

Online-Abonnement

Mit Springer Professional "Wirtschaft" erhalten Sie Zugriff auf:

  • über 67.000 Bücher
  • über 340 Zeitschriften

aus folgenden Fachgebieten:

  • Bauwesen + Immobilien
  • Business IT + Informatik
  • Finance + Banking
  • Management + Führung
  • Marketing + Vertrieb
  • Versicherung + Risiko




Jetzt Wissensvorsprung sichern!

inform now
Literature
1.
Sayan, S., Emge, T., Garfunkel, E., Zhao, X., Wielunski, L., Bartynski, R.A., Vanderbilt, D., Suehle, J.S., Suzer, S., Banaszak-Holl, M.: Band alignment issues related to HfO2/SiO2/p-Si gate stacks. J. Appl. Phys. 96(12), 7485–7491 (2004)CrossRef
2.
Figueiredo, J., Thomas, C.J., Deleersnijder, E., Lambrechts, J., Baird, A.H., Connolly, S.R., Hanert, E.: Global warming decreases connectivity among coral populations. Nat. Clim. Chang. 12(1), 83–87 (2022)CrossRef
3.
Gambhir, A., George, M., McJeon, H., Arnell, N.W., Bernie, D., Mittal, S., Köberle, A.C., Lowe, J., Rogelj, J., Monteith, S.: Near-term transition and longer-term physical climate risks of greenhouse gas emissions pathways. Nat. Clim. Chang. 12(1), 88–96 (2022)CrossRef
4.
Stewart, A.L.: Warming spins up the Southern Ocean. Nat. Clim. Chang. 11(12), 1022–1024 (2021)CrossRef
5.
Wang, W., Tade, M.O., Shao, Z.: Research progress of perovskite materials in photocatalysis-and photovoltaics-related energy conversion and environmental treatment. Chem. Soc. Rev. 44(15), 5371–5408 (2015)CrossRef
6.
Xiang, Q., Cheng, B., Yu, J.: Graphene-based photocatalysts for solar-fuel generation. Angew. Chem. Int. Ed. 54(39), 11350–11366 (2015)CrossRef
7.
Khattab, E.S.R., Abd El Rehim, S.S., Hassan, W.M., El-Shazly, T.S.: Band structure engineering and optical properties of pristine and doped monoclinic zirconia (m-ZrO2): density functional theory theoretical prospective. ACS Omega 6(44), 30061–30068 (2021)CrossRef
8.
Nashed, R., Szymanski, P., El-Sayed, M.A., Allam, N.K.: Self-Assembled nanostructured photoanodes with staggered bandgap for efficient solar energy conversion. ACS Nano 8(5), 4915–4923 (2014)CrossRef
9.
El-Shazly, T.S., Hassan, W.M., Rahim, S.T.A. and Allam, N.K., 2015. Unravelling the interplay of dopant concentration and band structure engineering of monoclinic niobium pentoxide: a model photoanode for water splitting. Int. J. Hydrogen Energy, 40(40), 13867–13875.
10.
Amer, A.W., El-Sayed, M.A., Allam, N.K.: Tuning the photoactivity of zirconia nanotubes-based photoanodes via ultrathin layers of ZrN: an effective approach toward visible-light water splitting. J. Phys. Chem. C 120(13), 7025–7032 (2016)CrossRef
11.
El-Shazly, T.S., Hassan, W.M., Abd El Rehim, S.S., Allam, N.K.: Optical and electronic properties of niobium oxynitrides with various N/O ratios: insights from first-principles calculations. J. Photonics Energy 8(2), 026501–026501 (2018)CrossRef
12.
Awad, N.K., Ashour, E.A., Allam, N.K.: Recent advances in the use of metal oxide-based photocathodes for solar fuel production. J. Renew. Sustain. Energy 6(2), 022702 (2014)CrossRef
13.
El-Shazly, T.S., Hassan, W.M., Rehim, S.S.A., Allam, N.K.: DFT insights into the electronic and optical properties of fluorine-doped monoclinic niobium pentoxide (B-Nb 2 O 5: F). Appl. Phys. A 122, 1–7 (2016)CrossRef
14.
EL-Shazly, T.S., Khedr, G.E., Abd El Rehim, S.S.: Unraveling the effect of sulfur doping into electronic and optical performance of monoclinic hafnium dioxide (m-HfO2: S): an (DFT+ U) insights report. Appl. Phys. A 128(6), 489 (2022)CrossRef
15.
Kim, K., Choi, Y. J., Kim, H. J.: Effect of transition metal doping on the electrical properties of HfO2 thin films. J. Appl. Phys. 117(4), 044103–044103–5 (2015).
16.
Islam, M.M., Khan, M.H.R., Ahmed, S.: Electronic and optical properties of transition metal-doped HfO2 for solar cell applications. J. Mater. Sci.: Mater. Electron. 31(14), 11591–11601 (2020)
17.
Bon, C.Y., Kim, D., Lee, K., Choi, S., Park, I., Yoo, S.I.: Enhanced electrical properties of Nb-doped a-HfO2 dielectric films for MIM capacitors. AIP Adv. 10(11), 115117 (2020)CrossRef
18.
Kühnel, K., Czernohorsky, M., Mart, C., Weinreich, W.: High-density energy storage in Si-doped hafnium oxide thin films on area-enhanced substrates. J. Vac. Sci. Technol., B: Nanotechnol. Microelectron.: Mater., Process., Meas., Phenom. 37(2), 021401 (2019)
19.
Long, B.M., Mandal, S., Livecchi, J., Jha, R.: Effects of Mg-doping on HfO2-based ReRAM device switching characteristics. IEEE Electron Device Lett. 34(10), 1247–1249 (2013)CrossRef
20.
Shen, Y., Zhang, Z., Zhang, Q., Wei, F., Yin, H., Wei, Q., Men, K.: A Gd-doped HfO2 single film for a charge trapping memory device with a large memory window under a low voltage. RSC Adv. 10(13), 7812–7816 (2020)CrossRef
21.
Pokhriyal, S. and Biswas, S.: Effects of Ti doping on the dielectric properties of HfO2 nanoparticles. In: AIP Conference Proceedings (Vol. 1728, No. 1, p. 020457). AIP Publishing LLC, Melville (2016).
22.
Lee, C.K., Cho, E., Lee, H.S., Hwang, C.S., Han, S.: First-principles study on doping and phase stability of HfO 2. Phys. Rev. B 78(1), 012102 (2008)CrossRef
23.
Sultana, R., Islam, K., Rakshit, A., Mukherjee, M., Chakraborty, S.: Effect of Zr doping and lattice oxygen release on the resistive switching properties of ZrxHf1− xO2-based metal-oxide-semiconductor devices. Microelectron. Eng. 216, 111099 (2019)CrossRef
24.
Park, M.H., Schenk, T., Fancher, C.M., Grimley, E.D., Zhou, C., Richter, C., LeBeau, J.M., Jones, J.L., Mikolajick, T., Schroeder, U.: A comprehensive study on the structural evolution of HfO 2 thin films doped with various dopants. J. Mater. Chem. C 5(19), 4677–4690 (2017)CrossRef
25.
Park, H., Lee, S.H., Chang, K.J.: First-principles study of the electronic and optical properties of HfO2 with defects. J. Alloy. Compd. 509(3), 939–944 (2011)
26.
Nolan, M., Janotti, A., Van de Walle, C. G.: Hybrid functional studies of the native defects and impurities in hafnia.J. Appl. Phys. 109(11), 113707–113707–10 (2011).
27.
Padilha, A.C.M., McKenna, K.P.: First principles investigation of Y2O3-doped HfO2. J. Appl. Phys. 126(8), 084105 (2019)CrossRef
28.
Chen, W., Sun, Q.Q., Ding, S.J., Zhang, D.W., Wang, L.K.: First principles calculations of oxygen vacancy passivation by fluorine in hafnium oxide. Appl. Phys. Lett. 89(15), 152904 (2006)CrossRef
29.
Scopel, W.L., Da Silva, A.J., Orellana, W., Fazzio, A.: Comparative study of defect energetics in HfO2 and SiO2. Appl. Phys. Lett. 84(9), 1492–1494 (2004)CrossRef
30.
Robertson, J., Grundmann, M.: Properties of hafnium oxide and HfO2-based thin films. J. Mater. Sci. 41(8), 2135–2147 (2006)
31.
Houssa, M., Zhao, W., Dimoulas, A.: First-principles study of the electronic structure of HfO2 and HfO2-based interfaces. J. Appl. Phys. 102(7), 074112–074112–8 (2007).
32.
Kim, D., Kim, Y.S., Chang, K.J.: Optical properties of HfO2 and HfO2-based thin films. J. Appl. Phys. 96(11), 6616–6622 (2004)
33.
Jordan-Sweet, J.L., Dutton, R.W., Robertson, J.: Electronic properties of HfO2 and HfSiOx from first principles. J. Appl. Phys. 95(5), 2528–2535 (2004)
34.
Perdew, J.P., Burke, K., Ernzerhof, M.: Generalized gradient approximation made simple. Phys. Rev. Lett. 77(18), 3865 (1996)CrossRef
35.
Hammer, B.H.L.B., Hansen, L.B., Nørskov, J.K.: Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals. Phys. Rev. B 59(11), 7413 (1999)CrossRef
36.
Anisimov, V.I., Aryasetiawan, F., Lichtenstein, A.I.: First-principles calculations of the electronic structure and spectra of strongly correlated systems: the LDA+ U method. J. Phys.: Condens. Matter 9(4), 767 (1997)
37.
Dudarev, S.L., Botton, G.A., Savrasov, S.Y., Humphreys, C.J., Sutton, A.P.: Electron-energy-loss spectra and the structural stability of nickel oxide: an LSDA+ U study. Phys. Rev. B 57(3), 1505 (1998)CrossRef
38.
Perdew, J.P., Ruzsinszky, A., Csonka, G.I., Vydrov, O.A., Scuseria, G.E., Constantin, L.A., Zhou, X., Burke, K.: Restoring the density-gradient expansion for exchange in solids and surfaces. Phys. Rev. Lett. 100(13), 136406 (2008)CrossRef
39.
Pérez-Walton, S., Valencia-Balvín, C., Dalpian, G.M., Osorio-Guillén, J.M.: Electronic, dielectric, and optical properties of the B phase of niobium pentoxide and tantalum pentoxide by first-principles calculations. Phys. Status Solidi (b) 250(8), 1644–1650 (2013)CrossRef
40.
Pandey, S.C., Xu, X., Williamson, I., Nelson, E.B., Li, L.: Electronic and vibrational properties of transition metal-oxides: comparison of GGA, GGA+ U, and hybrid approaches. Chem. Phys. Lett. 669, 1–8 (2017)CrossRef
41.
Kirchner-Hall, N.E., Zhao, W., Xiong, Y., Timrov, I., Dabo, I.: Extensive benchmarking of DFT+ U calculations for predicting band gaps. Appl. Sci. 11(5), 2395 (2021)CrossRef
42.
Çİftçİ, Y., Ergun, A., Colakoglu, K., Deligoz, E.: First principles LDA+ U and GGA+ U study of HfO2: dependence on the effective U parameter. Gazi University J. Sci. 27(1), 627–636 (2014)
43.
Tolba, S.A., Allam, N.K.: Computational design of novel hydrogen-doped, oxygen-deficient monoclinic zirconia with excellent optical absorption and electronic properties. Sci. Rep. 9(1), 10159 (2019)CrossRef
44.
Li, J., Meng, S., Niu, J., Lu, H.: Electronic structures and optical properties of monoclinic ZrO 2 studied by first-principles local density approximation+ U approach. J. Adv. Ceram. 6, 43–49 (2017)CrossRef
45.
Segall, M.D., Lindan, P.J., Probert, M.A., Pickard, C.J., Hasnip, P.J., Clark, S.J., Payne, M.C.: First-principles simulation: ideas, illustrations and the CASTEP code. J. Phys.: Condens. Matter 14(11), 2717 (2002)
46.
Payne, M.C., Teter, M.P., Allan, D.C., Arias, T.A., Joannopoulos, A.J.: Iterative minimization techniques for ab initio total-energy calculations: molecular dynamics and conjugate gradients. Rev. Mod. Phys. 64(4), 1045 (1992)CrossRef
47.
Vanderbilt, D.: Soft self-consistent pseudopotentials in a generalized eigenvalue formalism. Phys. Rev. B 41(11), 7892 (1990)CrossRef
48.
49.
Tran, F., Blaha, P.: Accurate band gaps of semiconductors and insulators with a semilocal exchange-correlation potential. Phys. Rev. Lett. 102(22), 226401 (2009)CrossRef
50.
Jiang, H., Gomez-Abal, R.I., Rinke, P., Scheffler, M.: Electronic band structure of zirconia and hafnia polymorphs from the G W perspective. Phys. Rev. B 81(8), 085119 (2010)CrossRef
51.
Ondračka, P., Holec, D., Nečas, D., Zajíčková, L.: Accurate prediction of band gaps and optical properties of HfO2. J. Phys. D Appl. Phys. 49(39), 395301 (2016)CrossRef
52.
Besler, B.H., Merz, K.M., Jr., Kollman, P.A.: Atomic charges derived from semiempirical methods. J. Comput. Chem. 11(4), 431–439 (1990)CrossRef
53.
Thompson, J.D., Xidos, J.D., Sonbuchner, T.M., Cramer, C.J., Truhlar, D.G.: More reliable partial atomic charges when using diffuse basis sets. PhysChemComm 5(18), 117–134 (2002)CrossRef
54.
Hirshfeld, F.L.: Bonded-atom fragments for describing molecular charge densities. Theoret. Chim. Acta 44, 129–138 (1977)CrossRef
55.
Mulliken, R.S.: Electronic population analysis on LCAO–MO molecular wave functions. I. J. Chem. Phys. 23(10), 1833–1840 (1955)CrossRef
56.
Perdew, J.P., Ernzerhof, M., Burke, K.: Rationale for mixing exact exchange with density functional approximations. J. Chem. Phys. 105(22), 9982–9985 (1996)CrossRef
57.
Heyd, J., Scuseria, G.E., Ernzerhof, M.: Hybrid functionals based on a screened Coulomb potential. J. Chem. Phys. 118(18), 8207–8215 (2003)CrossRef
58.
Adam, J., Rogers, M.D.: The crystal structure of ZrO2 and HfO2. Acta Crystallogr. A 12(11), 951–951 (1959)CrossRef
59.
Kang, J., Lee, E.C., Chang, K.J.: First-principles study of the structural phase transformation of hafnia under pressure. Phys. Rev. B 68(5), 054106 (2003)CrossRef
60.
Zhao, X., Vanderbilt, D.: First-principles study of structural, vibrational, and lattice dielectric properties of hafnium oxide. Phys. Rev. B 65(23), 233106 (2002)CrossRef
61.
Sundaram, R., et al.: Effect of Ti doping on the band gap of ZnO nanoparticles. Mater. Chem. Phys. 118(1), 119–122 (2009)
62.
Lee, Chan Yeol, et al. First-principles study of the electronic structures of Nb-doped TiO2. J. Phys. Chem. C. 114(41), 17460–17468 (2010).
63.
Körner, E., Fattakhova-Rohlfing, A., Ziegler, C.: Effect of aluminium doping on the electronic structure and optical properties of anatase TiO2: a first principles study. Phys. Status Solidi (b) 245(11), 2546–2552 (2008)
64.
Saha, S., Sinha, T.P., Mookerjee, A.: Electronic structure, chemical bonding, and optical properties of paraelectric BaTiO 3. Phys. Rev. B 62(13), 8828 (2000)CrossRef
65.
Al-Aqtash, N., Apostol, F., Mei, W., Sabirianov, R.F.: Electronic and optical properties of TaO1_xN1 + x-based alloys. J. Solid State Chem. 198, 337 (2012)CrossRef
66.
Camagni, P., Samoggia, G., Sangaletti, L., Parmigiani, F., Zema, N.: X-ray-photoemission spectroscopy and optical reflectivity of yttrium-stabilized zirconia. Phys. Rev. B 50(7), 4292 (1994)CrossRef
67.
Lim, S.G., Kriventsov, S., Jackson, T.N., Haeni, J.H., Schlom, D.G., Balbashov, A.M., Uecker, R., Reiche, P., Freeouf, J.L., Lucovsky, G.: Dielectric functions and optical bandgaps of high-K dielectrics for metal-oxide-semiconductor field-effect transistors by far ultraviolet spectroscopic ellipsometry. J. Appl. Phys. 91(7), 4500–4505 (2002)CrossRef
68.
Nguyen, N.V., Davydov, A.V., Chandler-Horowitz, D., Frank, M.M.: Sub-bandgap defect states in polycrystalline hafnium oxide and their suppression by admixture of silicon. Appl. Phys. Lett. 87(19), 192903 (2005)CrossRef
69.
Bersch, E., Rangan, S., Bartynski, R.A., Garfunkel, E., Vescovo, E.: Band offsets of ultrathin high-κ oxide films with Si. Phys. Rev. B 78(8), 085114 (2008)CrossRef
70.
Delarmelina, M., Quesne, M.G., Catlow, C.R.A.: Modelling the bulk properties of ambient pressure polymorphs of zirconia. Phys. Chem. Chem. Phys. 22(12), 6660–6676 (2020)CrossRef
Metadata
Title
Comparative study for effect of Ti, Nb and W incorporation on the electronic and optical properties of pristine hafnia (m-HfO2): DFT theoretical prospective
Authors
El-Sayed R. Khattab
Walid M. I. Hassan
Tamer S. El-Shazly
Magdy A. M. Ibrahim
Sayed S. Abd El Rehim
Publication date
19-10-2023
Publisher
Springer US
Published in
Journal of Computational Electronics / Issue 6/2023
Print ISSN: 1569-8025
Electronic ISSN: 1572-8137
DOI
https://doi.org/10.1007/s10825-023-02103-y

Other articles of this Issue 6/2023

New trends in the hydrogen energy storage potentials of (8, 8) SWCNT and SWBNNT using optical adsorption spectra analysis: a DFT study

Phenomenological modeling of memristor fabricated by screen printing based on the structure of Ag/polymer/Cu

Learning search algorithm to solve real-world optimization problems and parameter extract of photovoltaic models

Bandstructure and quantum transport properties of AGNR unit cells with V-shaped edge patterning

Human body cholesterol detection based on a photonic crystal fiber sensor within a hollow octagonal core configuration

Efficient implementation of a DSIG-JLT-based multiplexer and demultiplexer using different logic styles at 20-nm technology