Abstract
The β-PbO has low electrical conductivity relative to α-PbO which hinders its application in optoelectronics and other technological devices. The structural, electrical, and optical properties of Co2+, Ni2+, Cu2+, Li+, and Sn2+-doped β-PbO at the Pb site were investigated in this work using Quantum espresso as a DFT tool. The GGA and LDA exchange functionals were used for band structure calculations. The indirect band gap property is indicated by the calculation of electronic band structure, with spin up state band gap values of 2.28 eV, 0.68 eV, 1.01 eV, 1.57 eV, 1.79 eV, and 1.76 eV for pristine, Co2+, Ni2+, Cu2+, Li+, and Sn2+-doped β-PbO, respectively. The spin down states band gap of Co2+ and Ni2+ was 0.1 eV and 0.32 eV, whereas other dopants and pristine β-PbO equal with spin up states. The PDOS calculation shows how each orbital contributes to the formation of deep level valence band, shallow level valence band, and conduction band states. Dopant effects on optical properties such as JDOS, dielectric functions, refractive index, extinction coefficient, reflectivity, absorption coefficient, electron energy loss spectrum, and optical conductivity were thoroughly discussed. This research provides in-depth functional characteristics for guiding laboratory working experiments and the applications of these materials in various fields such as energy storage and solar cells.
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This manuscript has associated data in a data repository. [Authors’ comment: The datasets used and/or analyzed during the current study are available from the corresponding author on reasonable request.]
References
M. Nafees, M. Ikram, S. Ali, Thermal stability of lead sulfide and lead oxide nano-crystalline materials. Appl. Nanosci. 7, 399–406 (2017)
P. Canepa, P. Ugliengo, M. Alfredsson, Elastic and vibrational properties of α - and β - PbO. J. Phys. Chem. C 116, 21514–21522 (2012)
S.K. Noukelag, H.E.A. Mohamed, L.C. Razanamahandry, S.K.O. Ntwampe, C.J. Arendse, Bio-inspired synthesis of PbO nanoparticles (NPs) via an aqueous extract of Rosmarinus officinalis (rosemary) leaves. Mater. Today Proc. 36, 421–426 (2019)
K.T. Arulmozhi, N. Mythili, Studies on the chemical synthesis and characterization of lead oxide nanoparticles with different organic capping agents. AIP Adv. 3, 122122 (2013)
B.K. Urhan, T. Öznülüer, Ü. Demġr, H.Ö. Doğan, One-pot electrochemical synthesis of lead oxide-electrochemically reduced graphene oxide nanostructures and their electrocatalytic applications. IEEE Sens. Lett. 2, 1–8 (2019)
J. Senvaitiene, J. Smirnova, A. Beganskiene, A. Kareiva, XRD and FTIR characterisation of lead oxide-based pigments and glazes. Acta Chim. Slov. 54, 185–193 (2007)
Y. Song, K. You, Y. Chen, J. Zhao, X. Jiang, Y. Ge, Y. Wang, J. Zheng, Ch. Xing, H. Zhang, Lead monoxide: A promising two-dimensional layered material for applications in nonlinear photonics in the infrared band. Nanoscale 11, 12595–12602 (2019)
P. Kumar, J. Liu, P. Ranjan, Y. Hu, Sh. Yamijala, S.K. Pati, J. Irudayaraj, G.J. Cheng, Alpha lead oxide (α-PbO): a new 2D material with visible light sensitivity. Small 14, 1–10 (2018)
S. Muhammady, F.A. Noor, R. Widita, Y. Darma, Ferromagnetism and structural deformation in monolayer alpha lead oxide induced by N and F doping: new insights from first principles. Int. J. Quantum Chem. 120, 1–11 (2020)
Y. Wang, X. Lin, H. Zhang, T. Wen, F. Huang, G. Li, Y. Wang, F. Liaoa, J. Lin, Selected-control hydrothermal growths of α- And β-PbO crystals and orientated pressure-induced phase transition. CrystEngComm 15, 3513–3516 (2013)
S. Pasha, K. Chidambaram, Synthesis, characterization and electrical properties of nano β-PbO. Int. J. ChemTech Res. 6, 2106–2109 (2014)
A. Güngör, R. Genç, T. Özdemir, Facile synthesis of semiconducting nanosized 0D and 2D lead oxides using a modified co-precipitation method. J. Turk. Chem. Soc. Sect. A Chem. 4, 1017–1030 (2017)
A.T. Khalil, M. Ovais, I. Ullah, M. Ali, S.A. Jan, Z.K. Shinwari, M. Maaza, Bioinspired synthesis of pure massicot phase lead oxide nanoparticles and assessment of their biocompatibility, cytotoxicity and in-vitro biological properties. Arab. J. Chem. 13, 916–931 (2017)
R. Bapitha, M. Alagar, Synthesis and characterization of bio-template assisted lead oxide nanoparticles. J. Adv. Chem. Sci. 3, 499–501 (2017)
A. Aliakbari, E. Najafi, M.M. Amini, S.W. Ng, Structure and photoluminescence properties of lead(II) oxide nanoparticles synthesized from a new lead(II) coordination polymer. Monatshefte fur Chemie 145, 1277–1285 (2014)
R. Tayebee, B. Maleki, M. Sabeti, A new simple method for the preparation of PbO nanoparticles and implementation of an efficient and reusable catalytic system for the synthesis of 1H-pyrazolo[1,2-b]phthalazine-5,10-diones. J. Iran. Chem. Soc. 14, 1179–1188 (2017)
S. Ghasemi, M.F. Mousavi, Sonochemical-assisted synthesis of nano-structured lead dioxide. Ultrason. Sonochem. 15, 448–455 (2008)
P. Gao, Y. Liu, X. Bu, M. Hu, Y. Dai, X. Gao, L. Lei, Solvothermal synthesis of α-PbO from lead dioxide and its electrochemical performance as a positive electrode material. J. Power Sources 242, 299–304 (2013)
M. Mehdi, F. Mehdi, Graphene oxide doped with PbO nanoparticles, synthesis by microwave assistant thermal decomposition and investigation of optical property. J. Clust. Sci. 28, 2847–2856 (2017)
H. Fu, G. Liu, H. Bao, L. Zhou, H. Zhang, Q. Zhao, Y. Li, W. Cai, Ultrathin hexagonal PbO nanosheets induced by laser ablation in water for chemically trapping surface-enhanced raman spectroscopy chips and detection of trace gaseous H2S. ACS Appl. Mater. Interfaces 12, 23330–23339 (2020)
L. Juan, S. Mao, Z. Shen, Z. Jun, H. Xin, Preparation of PbS-type PbO nanocrystals in a room-temperature ionic liquid. Mater. Lett. 59, 3119–3121 (2005)
M.M. Kashani-Motlagh, M.K. Mahmoudabad, Synthesis and characterization of lead oxide nano-powders by sol-gel method. J. Sol-Gel Sci. Technol. 59, 106–110 (2011)
W.Q. Sensing, A.M. Nelson, S. Habibi, Characterization, spectroscopic investigation of defects by positron annihilation, and possible application of synthesized PbO nanoparticles. Chin. Phys. B 30, 026103 (2021)
E.B. Yutomo, F.A. Noor, T. Winata, The effect of vacancies on the magnetic and optical properties of monolayer alpha lead oxide (α-PbO): a density functional theory study. Micro Nanostruct. 163, 107125 (2022)
S. Das, G. Shi, N. Sanders, E. Kioupakis, Electronic and optical properties of two-dimensional α-PbO from first principles. Chem. Mater. 30, 7124–7129 (2018)
Y. Kurniawan, S. Muhammady, R. Widita, Y. Darma, Optical properties and plasmonic states in two-dimensional alpha lead oxide systems: a density-functional study. Mater. Res. Express 6, 055908 (2018)
A. Masihi, M. Naseri, N. Fatahi, A first-principles study of the electronic and optical properties of monolayer Α-PbO. Chem. Phys. Lett. 721, 27–32 (2019)
M. Liao, S. Takemoto, Z. Xiao, Y. Toda, T. Tada, Sh. Ueda, T. Kamiya, H. Hosono, Difficulty of carrier generation in orthorhombic PbO. J. Appl. Phys. 119, 165701 (2016)
P. Giannozzi et al., Advanced capabilities for materials modelling with quantum ESPRESSO. J. Phys. Condens. Matter 29, 465901 (2017)
A. Kokalj, XCrySDen-a new program for displaying crystalline structures and electron densities. J. Mol. Graph. Model. 17, 176–179 (1999)
K. Momma, F. Izumi, VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data. J. Appl. Crystallogr. 44, 1272–1276 (2011)
W. Jia, Y. Niu, M. Zhou, R. Liu, L. Zhang, X. Wang, W. Ji, Effects of vacancy defects on the electronic structure and optical properties of GaN:Fe. Superlatt. Microstruct. 133, 106152 (2019)
A. Eddiouane, H. Chaib, A. Nafidi, M. Najjaoui, T. Ait-Taleb, First principles investigation of electronic properties and high refractive index of rutile TiO2 for photovoltaic applications. AIP Conf. Proc. 66, 2056 (2018)
A.J. Kale, R. Chaurasiya, A. Dixit, Inorganic lead-free Cs2AuBiCl6 Perovskite absorber and Cu2O hole transport material based single-junction solar cells with 2218% power conversion efficiency. Adv. Theory Simul. 4, 1–14 (2021)
K. Paulraj, S. Ramaswamy, M. Shkir, I.S. Yahia, M.S. Hamdy, S. AlFaify, Analysis of neodymium rare earth element doping in PbS films for opto - electronics applications. J. Mater. Sci. Mater. Electron. 31, 1817–1827 (2020)
R.J. Hill, Refinement of the structure of orthorhombic PbO (massicot) by Rietveld analysis of neutron powder diffraction data. Acta Crystallogr. 41, 1281–1284 (1985)
S.M. Kabbur, S.D. Waghmare, U.R. Ghodake, S.S. Suryavanshi, Synthesis, morphology and electrical properties of Co2+ substituted NiCuZn ferrites for MLCI applications. AIP Conf. Proc. 1942, 2–6 (2018)
R.T. Grimes, J.A. Leginze, R. Zochowski, J.W. Bennett, Surface transformations of lead oxides and carbonates using first-principles and thermodynamics calculations. Inorg. Chem. 60, 1228–1240 (2021)
T.G. Edossa, M.M. Woldemariam, Electronic, structural, and optical properties of zinc blende and wurtzite cadmium sulfide (CdS) using density functional theory. Adv. Condens. Matter Phys. 1–8, 2020 (2020)
A. Bakhtatou, F. Ersan, Effects of the number of layers on the vibrational, electronic and optical properties of alpha lead oxide. Phys. Chem. Chem. Phys. 21, 3868–3876 (2019)
A.C. Nwanya, P.E. Ugwuoke, B.A. Ezekoye, R.U. Osuji, F.I. Ezema, Structural and optical properties of chemical bath deposited silver oxide thin films: role of deposition time. Adv. in Mater. Sci. and Eng. 2013, 2–8 (2013)
A.L. Holmes, M.R. Islam, R.V. Chelakara, F.J. Ciuba, R.D. Dupuis, M.J. Ries, E.I. Chen, S.A. Maranowski, N. Holonyak, Jr High-reflectivity visible-wavelength semiconductor native oxide Bragg reflectors grown by metalorganic chemical vapor deposition. Appl. Phys. Lett. 66, 10–13 (1995)
M. Ghazanfar, S. Azam, M. Farooq, R. Khan, Effect of manganese on electronic and optical properties of Ba2ZnS3: a DFT study. J. Solid State Chem. 301, 122335 (2021)
M.S. El-Bana, S.S. Fouad, Opto-electrical characterization of As33Se67-xSnx thin films. J. Alloys Compd. 695, 1532–1538 (2017)
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Geldasa, F.T., Kebede, M.A., Shura, M.W. et al. Different metal dopants effects on the structural, electronic, and optical properties of β-PbO: a density functional theory study. Eur. Phys. J. Plus 138, 165 (2023). https://doi.org/10.1140/epjp/s13360-023-03718-7
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DOI: https://doi.org/10.1140/epjp/s13360-023-03718-7