Abstract
Electronic band structures of B- and C-doped ZnO monolayers (ML) at high doping concentration are studied based on spin-polarized plane-wave DFT with Projector Augmented Wave Potentials and Generalized Gradient Approximation. Our results show that both the B- and C-doped structures at 3.13% impurity atom per supercell exhibit half-metallic ferromagnetic behaviour due to the spin-polarized 2p orbitals of the dopant atom, which are localized within the energy gap of the host lattice. A net magnetic moment of 1μB and 2μB are, respectively, found in the B- and C-doped structures mainly due to the partially filled dopant atom 2 p orbitals. Due to ferromagnetic coupling, magnetic moments from the neighbouring Zn atoms and the subsequent O atoms also contribute to the net magnetic moment. At a higher doping concentration of 6.25% impurity atom per supercell, both the materials completely transformed into metal. It is also found that while C doping maintains its ferromagnetic property at this doping concentration, the B-doped ZnO ML becomes antiferromagnetic metal. Our findings would provide valuable theoretical data for material scientists in fabrication of the doped ZnO ML in laboratory
Similar content being viewed by others
References
Schuck, A., Kim, H.E., Jung, K.-M., Hasenkamp, W., Kim, Y.-S.: Monitoring the hemostasis process through the electrical characteristics of a graphene-based field-effect transistor. Biosens. Bioelectron. 157, 112167 (2020)
Gao, S., Wang, R., Bi, Y., Qu, H., Chen, Y., Zheng, L.: Identification of frozen/thawed beef based on label-free detection of hemin (Iron Porphyrin) with solution-gated graphene transistor sensors. Sens. Actuators B 305, 127167 (2020)
Amiri, M., Karamati, M.R., Asgharizadeh, S.: Design of field effect transistor biosensor based on graphene nanoribbons with high resolution. Phys. E Low Dimens. Syst. Nanostruct. 120, 114036 (2020)
Li, X., Zhi, L.: Graphene hybridization for energy storage applications. Chem. Soc. Rev. 47, 3189–3216 (2018)
Song, S., Shen, H., Wang, Y., Chu, X., Xie, J., Zhou, N., Shen, J.: Biomedical application of graphene: from drug delivery, tumor therapy, to theranostics. Colloids Surf B 185, 110596 (2020)
Yue, Y., Jiang, C., Han, Y., Wang, M., Ren, J., Wu, Y.: Magnetic anisotropies of Mn-, Fe-, and Co-doped monolayer MoS2. J. Magn. Magn. Mater. 496, 165929 (2020)
Li, H., Huang, S., Zhang, Q., Zhu, Z., Li, C., Meng, J., Tian, Y.: Nonmetal doping induced electronic and magnetic properties in MoSe2 monolayer. Chem. Phys. Lett. 692, 69–74 (2018)
Ren, J., Xue, Y., Wang, L.: SO2 gas adsorption on the transition metal (Pd, Ag, Au and Pt) -doped monolayer MoSe2: A first-principles study. Chem. Phys. Lett. 733, 136631 (2019)
Guan, X., Zhu, G., Wei, X., Cao, J.: Tuning the electronic properties of monolayer MoS2, MoSe2 and MoSSe by applying z-axial strain. Chem. Phys. Lett. 730, 191–197 (2019)
Li, S., Ren, J.-C., Ao, Z., Liu, W.: Enhanced stability and induced magnetic moments of silicene by substitutional doping of nickel. Chem. Phys. Lett. 706, 202–207 (2018)
Camacho-Mojica, D.C., López-Urías, F.: Extended line defects in BN, GaN, and AlN semiconductor materials: Graphene-like structures. Chem. Phys. Lett. 652, 73–78 (2016)
Preobrajenski, A.B., Nesterov, M.A., Ng, M.L., Vinogradov, A.S., Mårtensson, N.: Monolayer h-BN on lattice-mismatched metal surfaces: On the formation of the nanomesh. Chem. Phys. Lett. 446, 119–123 (2007)
Zheng, H., Li, X.-B., Chen, N.-K., Xie, S.-Y., Tian, W.Q., Chen, Y., Xia, H., Zhang, S.B., Sun, H.-B.: Monolayer II-VI semiconductors: A first-principles prediction. Physical Review B 92, 115307 (2015)
Behera, H., Mukhopadhyay, G.: Tailoring the structural and electronic properties of a graphene-like ZnS monolayer using biaxial strain. J. Phys. D: Appl. Phys. 47, 075302 (2014)
Xiao, W.-Z., Wang, L.-L.: Magnetic properties in CdS monolayer doped with first-row elements: a density functional theory investigation. Phys. Status Solidi B 251, 1257–1264 (2014)
Guo, H., Zhao, Y., Lu, N., Kan, E., Zeng, X.C., Wu, X., Yang, J.: Tunable magnetism in a nonmetal-substituted ZnO monolayer: a first-principles study. J. Phys. Chem. C 116, 11336–11342 (2012)
Zhou, S., Potzger, K., von Borany, J., Grötzschel, R., Skorupa, W., Helm, M., Fassbender, J.: Crystallographically oriented Co and Ni nanocrystals inside ZnO formed by ion implantation and postannealing. Phys. Rev. B 77, 035209 (2008)
Yandong, M., Dai, Y., Huang, B.: Magnetism in non-transition-metal doped CdS studied by density functional theory. Comput. Mater. Sci. 50, 1661–1666 (2011)
Tu, Z.C., Hu, X.: Elasticity and piezoelectricity of zinc oxide crystals, single layers, and possible single-walled nanotubes. Phys. Rev. B 74, 035434 (2006)
Pei, J., Feng, K., Zhao, X., Hao, Y., Wei, Y., Chen, S., Sun, B., Li, Y., Lv, H.: ZnO-based inverted hybrid solar cells using P3HT and spiro-OMeTAD with hole transporting property: Layered or blended. Chem. Phys. Lett. 729, 79–83 (2019)
Tao, P., Feng, Q., Jiang, J., Zhao, H., Xu, R., Liu, S., Li, M., Sun, J., Song, Z.: Electroluminescence from ZnO nanowires homojunction LED grown on Si substrate by simple chemical vapor deposition. Chem. Phys. Lett. 522, 92–95 (2012)
Lee, B.R., Goo, J.S., Kim, Y.W., You, Y.-J., Kim, H., Lee, S.-K., Shim, J.W., Kim, T.G.: Highly efficient flexible organic photovoltaics using quasi-amorphous ZnO/Ag/ZnO transparent electrodes for indoor applications. J. Power Sources 417, 61–69 (2019)
Freeman, C.L., Claeyssens, F., Allan, N.L., Harding, J.H.: Graphitic nanofilms as precursors to wurtzite films: theory. Phys. Rev. Lett. 96, 066102 (2006)
Tu, Z.C.: First-principles study on physical properties of a single ZnO monolayer with graphene-like structure. J. Comput. Theor. Nanosci. 7, 1182–1186 (2010)
Tusche, C., Meyerheim, H.L., Kirschner, J.: Observation of depolarized ZnO(0001) monolayers: formation of unreconstructed planar sheets. Phys. Rev. Lett. 99, 026102 (2007)
Weirum, G., Barcaro, G., Fortunelli, A., Weber, F., Schennach, R., Surnev, S., Netzer, F.P.: Growth and surface structure of zinc oxide layers on a Pd(111) surface. J. Phys. Chem. C 114, 15432–15439 (2010)
Wakhare, S.Y., Deshpande, M.D.: The electronic and optical properties of monovalent atom-doped ZnO monolayers: the density functional theory. Bull. Mater. Sci. 42, 206 (2019)
Topsakal, M., Cahangirov, S., Bekaroglu, E., Ciraci, S.: First-principles study of zinc oxide honeycomb structures. Phys. Rev. B 80, 235119 (2009)
Schmidt, T.M., Miwa, R.H., Fazzio, A.: Ferromagnetic coupling in a Co-doped graphenelike ZnO sheet. Phys. Rev. B 81, 195413 (2010)
Wang, Y., Ding, Y., Ni, J., Shi, S., Li, C., Shi, J.: Electronic structures of fully fluorinated and semifluorinated zinc oxide sheets. Appl. Phys. Lett. 96, 213117 (2010)
Zhang, Y., Wu, S.-Q., Wen, Y.-H., Zhu, Z.-Z.: Surface-passivation-induced metallic and magnetic properties of ZnO graphitic sheet. Appl. Phys. Lett. 96, 223113 (2010)
Fang, D.Q., Zhang, Y., Zhang, S.L.: Magnetism from 2p states in K-doped ZnO monolayer: a density functional study. EPL (Europhysics Letters) 114, 47012 (2016)
Kresse, G., Furthmüller, J.: Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys. Rev. B 54, 11169–11186 (1996)
Blöchl, P.E.: Projector augmented-wave method. Phys. Rev. B 50, 17953–17979 (1994)
Perdew, J.P., Burke, K., Ernzerhof, M.: Generalized gradient approximation made simple. Phys. Rev. Lett. 77, 3865–3868 (1996)
Monkhorst, H.J., Pack, J.D.: Special points for Brillouin-zone integrations. Phys. Rev. B 13, 5188–5192 (1976)
Claeyssens, F., Freeman, C.L., Allan, N.L., Sun, Y., Ashfold, M.N.R., Harding, J.H.: Growth of ZnO thin films—experiment and theory. J. Mater. Chem. 15, 139–148 (2005)
Lany, S., Zunger, A.: Assessment of correction methods for the band-gap problem and for finite-size effects in supercell defect calculations: Case studies for ZnO and GaAs. Phys. Rev. B 78, 235104 (2008)
Miao, Y., Wang, Z., Zhao, H., Chen, Q., Wang, H., Wan, M., Chen, L., He, K., Wang, Q.: First principles studied tunable electronic and optical properties of 2D honeycomb ZnO monolayer engineered by biaxial strain and intrinsic vacancy. Mater. Sci. Eng. B 254, 114517 (2020)
Lalrinkima, Lahriatzuala, Rai, D.P., Srivastava S.: Strain dependence of electronic properties and effective masses of monolayer ZnO from density functional theory. In: AIP Conf Proc., 2115 (2019) 030093.
Tan, C., Sun, D., Tian, X., Huang, Y.: First-principles investigation of phase stability, electronic structure and optical properties of MgZnO monolayer. Materials (Basel Switzerland) 9, 877 (2016)
Acknowledgements
Financial support for this research work was provided by SERB-DST, Govt. of India vide Grant No EEQ/2018/000854 Dated 23rd May 2019 as Major Research Project.
Author information
Authors and Affiliations
Corresponding authors
Additional information
Publisher's Note
Springer Nature remains neutral with regard to jurisdictional claims in published maps and institutional affiliations.
Rights and permissions
About this article
Cite this article
Chhana, L., Vanchhawng, L., Rai, D.P. et al. Comparative study of half-metallic ferromagnetic behaviour in ZnO monolayer doped with boron and carbon atoms. Int Nano Lett 11, 113–123 (2021). https://doi.org/10.1007/s40089-021-00330-4
Received:
Accepted:
Published:
Issue Date:
DOI: https://doi.org/10.1007/s40089-021-00330-4