Abstract
First-principles calculations based on density functional theory were used to examine the thermoelectric characteristics of BeO and MgO monolayers in the current study. The energy gap range of these two monolayers reveals the insulating properties of BeO and the semiconductor properties of MgO which is in agreement with those of the previously reported results. Following the band structure and related structure parameters the BoltzTrap method was used to determine the electronic transport coefficients based on Boltzmann transport theory. Calculations relating to thermoelectric characteristics are found in this perspective, including those relating to the Seebeck coefficient, the electrical conductivity, the electronic thermal conductivity, electron heat capacity, Hall coefficient, magnetic susceptibility, and figure of merit The crystal structure, internal energy, and electronegativity all have an impact on the characteristics of heat transport since there is a possibility of variable atomic diameters and the different in electron localization function. The MgO monolayer has a somewhat higher figure of merit than BeO due to MgO’s higher electron conductivity in comparison to BeO and its lower electron thermal conductivity values. The new findings can provide a fundamental understanding of thermoelectric transport and related applications for both BeO and MgO monolayers.
REFERENCES
Novoselov, K.S., Geim, A.K., Morozov, S.V., Jiang, D.E., Zhang, Y., Dubonos, S.V., Grigorieva, I.V., and Firsov, A.A., Electric Field Effect in Atomically Thin Carbon Films, Science, 2004, vol. 306, pp. 666–669; https://doi.org/10.1115/1.1572903
Shayeganfar, F., Vasu, K.S., Nair, R.R., Peeters, F.M., and Neek-Amal, M., Monolayer Alkali and Transition-Metal Monoxides: MgO, CaO, MnO, and NiO, Phys. Rev. B, 2017, vol. 95, p. 144109; https://doi.org/10.1103/PhysRevB.95.144109
Akinwande, D., Brennan, C.J., Bunch, J.S., Egberts, P., Felts, J.R., Gao, H., Huang, R., Kim, J.S., Li, T., Li, Y., and Liechti, K.M., A Review on Mechanics and Mechanical Properties of 2D Materials—Graphene and Beyond, Extreme Mech. Lett., 2017, vol. 13, pp. 42–77; https://doi.org/10.1016/ j.eml.2017.01.008
Novoselov, K.S., Jiang, D., Schedin, F., Booth, T.J., Khotkevich, V.V., Morozov, S.V., and Geim, A.K., Two-Dimensional Atomic Crystals, Proc. Natl. Acad. Sci., 2005, vol. 102, pp. 10451–10453; https://doi.org/10.1073/pnas.0502848102
Xiao, Y., Zhou, M., Zeng, M., and Fu, L., Atomic-Scale Structural Modification of 2D Materials, Adv. Sci., 2019, vol. 6, p. 1801501; https://doi.org/10.1002/advs.201801501
Abdullah, N.R., Abdullah, B.J., Tang, C.S., and Gudmundsson, V., Properties of BC6N Monolayer Derived by First-Principle Computation: Influences of Interactions between Dopant Atoms on Thermoelectric and Optical Properties, Mater. Sci. Semicond. Process., 2021, vol. 135, p. 106073; https://doi.org/10.1016/j.mssp.2021.106073
Abdullah, N.R., Abdullah, B.J., and Gudmundsson, V., Electronic and Optical Properties of Metallic Nitride: A Comparative Study between the MN (M = Al, Ga, In, Tl) Monolayers, Solid State Commun., 2022, vol. 346, p. 114705; https://doi.org/10.1016/j.ssc.2022.114705
Balan, A.P., Puthirath, A.B., Roy, S., Costin, G., Oliveira, E.F., Saadi, M.A.S.R., Sreepal, V., Friedrich, R., Serles, P., Biswas, A., and Iyengar, S.A., Non-Van der Waals Quasi-2D Materials; Recent Advances in Synthesis, Emergent Properties and Applications, Mater. Today, 2022, vol. 58, pp. 164–200; https://doi.org/10.1016/j.mattod.2022.07.007
Hu, R., Liao, G., Huang, Z., Qiao, H., Liu, H., Shu, Y., Wang, B., and Qi, X., Recent Advances of Monoelemental 2D Materials for Photocatalytic Applications, J. Hazard. Mater., 2021, vol. 405, p. 124179; https://doi.org/10.1016/j.jhazmat.2020.124179
Mak, K.F. and Shan, J., Photonics and Optoelectronics of 2D Semiconductor Transition Metal Dichalcogenides, Nat. Photon., 2016, vol. 10, pp. 216–226; https://doi.org/10.1038/nphoton.2015.282
Sangwan, V.K., Arnold, H.N., Jariwala, D., Marks, T.J., Lauhon, L.J., and Hersam, M.C., Low-Frequency Electronic Noise in Single-Layer MoS2 Transistors, Nano Lett., 2013, vol. 13, pp. 4351–4355; https://doi.org/10.1021/nl402150r
Vogt, P., De Padova, P., Quaresima, C., Avila, J., Frantzeskakis, E., Asensio, M.C., Resta, A., Ealet, B., and Le Lay, G., Silicene: Compelling Experimental Evidence for Graphenelike Two-Dimensional Silicon, Phys. Rev. Lett., 2012, vol. 108, p. 155501; https://doi.org/10.1103/PhysRevLett.108.155501
Mannix, A.J., Zhang, Z., Guisinger, N.P., Yakobson, B.I., and Hersam, M.C., Borophene as a Prototype for Synthetic 2D Materials Development, Nat. Nanotechnol., 2018, vol. 13, pp. 444–450; https://doi.org/10.1038/s41565-018-0157-4
Bianco, E., Butler, S., Jiang, S., Restrepo, O.D., Windl, W., and Goldberger, J.E., Stability and Exfoliation of Germanane: A Germanium Graphane Analogue, ACS Nano, 2013, vol. 7, pp. 4414–4421; https://doi.org/10.1021/nn4009406
Zhu, F.F., Chen, W.J., Xu, Y., Gao, C.L., Guan, D.D., Liu, C.H., Qian, D., Zhang, S.C., and Jia, J.F., Epitaxial Growth of Two-Dimensional Stanene, Nat. Mater., 2015, vol. 14, pp. 1020–1025; https://doi.org/10.1038/nmat4384
Duman, S., Sütlü, A., Bağcı, S., Tütüncü, H.M., and Srivastava, G.P., Structural, Elastic, Electronic, and Phonon Properties of Zinc-Blende and Wurtzite BeO, J. Appl. Phys., 2009, vol. 105, p. 033719; https://doi.org/10.1063/1.3075814
Joshi, K.B., Jain, R., Pandya, R.K., Ahuja, B.L., and Sharma, B.K., Compton Profile Study of Bonding in BeO, J. Chem. Phys., 1999, vol. 111, pp. 163–167; https://doi.org/10.1063/1.479262
Kumar, P., Rajput, K., and Roy, D.R., First-Principles Calculations to Investigate Structural, Elastic, Electronic, and Thermoelectric Properties of Monolayer and Bulk Beryllium Chalcogenides, Chem. Phys., 2022, vol. 562, p. 111660; https://doi.org/10.1016/j.chemphys.2022.111660
Zheng, H., Li, X.B., Chen, N.K., Xie, S.Y., Tian, W.Q., Chen, Y., Xia, H., Zhang, S.B., and Sun, H.B., Monolayer II–VI Semiconductors: A First-Principles Prediction, Phys. Rev. B., 2015, vol. 92, p. 115307; https://doi.org/10.1103/PhysRevB.92.115307
Luo, B., Yao, Y., Tian, E., Song, H., Wang, X., Li, G., Xi, K., Li, B., Song, H., and Li, L., Graphene-Like Monolayer Monoxides and Monochlorides, Proc. Natl. Acad. Sci., 2019, vol. 116, pp.17213–17218; https://doi.org/10.1073/pnas.1906510116
Abdullah, N.R., Abdullah, B.J., Tang, C.S., and Gudmundsson, V., Enhanced Ultraviolet Absorption in BN Monolayers Caused by Tunable Buckling, Mater. Sci. Eng. B, 2023, vol. 288, p. 116147; https://doi.org/10.1016/j.mseb.2022.116147
Abdullah, B.J., Azeez, Y.H., and Abdullah, N.R., A First-Principles Study on Electronic Structure, Optical and Thermal Properties of BeX (X = C, N, and O) Monolayers, Solid State Commun., 2023, vol. 361, p. 115080; https://doi.org/10.1016/j.ssc.2023.115080
Mortazavi, B., Shojaei, F., Rabczuk, T., and Zhuang, X., High Tensile Strength and Thermal Conductivity in BeO Monolayer: A First-Principles Study, FlatChem, 2021, vol. 28, p. 100257; https://doi.org/10.1016/j.flatc.2021.100257
Wu, P., Huang, M., Cheng, W., and Tang, F., First-Principles Study of B, C, N, and F Doped Graphene-Like MgO Monolayer, Physica E Low Dimens. Syst. Nanostruct., 2016, vol. 81, pp. 7–13; https://doi.org/10.1016/j.physe.2016.02.009
Akhtar, A., Pilevarshahri, R., and Benam, M.R., Investigating and Comparison of Electronic and Optical Properties of MgO Nanosheet in (100) and (111) Structural Directions Based on the Density Functional Theory, Phys. B: Condens. Matter, 2016, vol. 502, pp. 61–67; https://doi.org/10.1016/ j.physb.2016.08.027
Reinelt, M., Allouche, A., Oberkofler, M., and Linsmeier, C., Retention Mechanisms and Binding States of Deuterium Implanted into Beryllium, New J. Phys., 2009, vol. 11, p. 043023; DOI:10.1088/1367-2630/11/4/043023
Zhang, H., Holbrook, M., Cheng, F., Nam, H., Liu, M., Pan, C.R., West, D., Zhang, S., Chou, M.Y., and Shih, C.K., Epitaxial Growth of Two-Dimensional Insulator Monolayer Honeycomb BeO, ACS Nano, 2021, vol. 15, pp. 2497–2505; https://doi.org/10.1021/acsnano.0c06596
Matsuzaki, K., Hosono, H., and Susaki, T., Layer-by-Layer Epitaxial Growth of Polar MgO (111) Thin Films, Phys. Rev. B, 2010, vol. 82, p. 033408; https://doi.org/10.1103/PhysRevB.82.033408
Li, Z., Ciobanu, C.V., Hu, J., Palomares-Baez, J.P., Rodrguez-Lãpez, J.L., and Richards, R., Experimental and DFT Studies of Gold Nanoparticles Supported on MgO (111) Nano-Sheets and Their Catalytic Activity, Phys. Chem. Chem. Phys., 2011, vol. 13, pp. 2582–2589; https://doi.org/10.1039/ C0CP01820A
Kamarulzaman, N., Chayed, N.F., Badar, N., Kasim, M.F., Mustaffa, D.T., Elong, K., Rusdi, R., Oikawa, T., and Furukawa, H., Band Gap Narrowing of 2-D Ultra-Thin MgO Graphene-Like Sheets, ECS J. Solid State Sci. Technol., 2016, vol. 5, p. Q3038; DOI:10.1149/2.0081611jss
Thomele, D., Baumann, S.O., Schneider, J., Sternig, A.K., Shulda, S., Richards, R.M., Schwab, T., Zickler, G.A., Bourret, G.R., and Diwald, O., Cubes to Cubes: Organization of MgO Particles into One-Dimensional and Two-Dimensional Nanostructures, Cryst. Growth Des., 2021, vol. 21, pp. 4674–4682; https://doi.org/10.1021/acs.cgd.1c00535
Zhu, K., Hua, W., Deng, W., and Richards, R.M., Preparation of MgO Nanosheets with Polar (111) Surfaces by Ligand Exchange and Esterification–Synthesis, Structure, and Application as Catalyst Support, Eur. J. Inorg. Chem., 2012, vol. 2012, pp. 2869–2876; https://doi.org/10.1002/ejic.201200052
Qian, B., Zhang, J., Zhou, S., Lu, J., Liu, Y., Dai, B., Liu, C., Wang, Y., Wang, H., and Zhang, L., Synthesis of (111) Facet-Engineered MgO Nanosheet from Coal Fly Ash and Its Superior Catalytic Performance for High-Temperature Water Gas Shift Reaction, Appl. Catal. A: Gen., 2021, vol. 618, p. 118132; https://doi.org/10.1016/j.apcata.2021.118132
Liu, P., Abdala, P.M., Goubert, G., Willinger, M.G., and Copéret, C., Ultrathin Single Crystalline MgO (111) Nanosheets, Angew. Chem., Int. Ed. Engl., 2021, vol. 60, pp. 3254–3260; https://doi.org/ 10.1002/anie.202013196
Zhao, H., Zhu, Y., Li, F., Hao, R., Wang, S., and Guo, L., A Generalized Strategy for the Synthesis of Large-Size Ultrathin Two-Dimensional Metal Oxide Nanosheets, Angew. Chem., Int. Ed., 2017, vol. 56, pp. 8766–8770; https://doi.org/10.1002/anie.201703871
Wang, F., Ta, N., and Shen, W., MgO Nanosheets, Nanodisks, and Nanofibers for the Meerwein–Ponndorf–Verley Reaction, Appl. Catal. A: Gen., 2014, vol. 475, pp. 76–81; https://doi.org/10.1016/ j.apcata.2014.01.026
Snyder, G.J. and Toberer, E.S., Complex Thermoelectric Materials, Nat. Mater., 2008, vol. 7, pp.105–114; https://doi.org/10.1038/nmat2090
Müchler, L., Casper, F., Yan, B., Chadov, S., and Felser, C., Topological Insulators and Thermoelectric Materials, Phys. Status Solidi—Rapid Res. Lett., 2013, vol. 7, pp. 91–100; https://doi.org/10.1002/ pssr.201206411
Ding, G., Hu, Y., Li, D., and Wang, X., A Comparative Study of Thermoelectric Properties between Bulk and Monolayer SnSe, Results Phys., 2019, vol. 15, p. 102631; https://doi.org/10.1016/j.rinp.2019.102631
Abdullah, N.R., Abdullah, B.J., and Gudmundsson, V., DFT Study of Tunable Electronic, Magnetic, Thermal, and Optical Properties of a Ga2Si6 Monolayer, Solid State Sci., 2022, vol. 125, p. 106835; https://doi.org/10.1016/j.solidstatesciences.2022.106835
Xia, C., Li, W., Ma, D., and Zhang, L., Electronic and Thermal Properties of Monolayer Beryllium Oxide from First Principles, Nanotechnol., 2020, vol. 31, p. 375705; DOI:10.1088/1361-6528/ab97d0
Yeganeh, M. and Baghsiyahi, F.B., Vibrational and Thermodynamical Properties of MgO Nanosheets of (111) and (100) Facets by Density Functional Theory, J. Electron. Mater., 2019, vol. 48, pp. 3816–3822; https://doi.org/10.1007/s11664-019-07128-3
Asl, M.A., Benam, M.R., Shahri, R.P., Feyzi, A., and Kafi, F., Two-Dimensional Quantum Confinement Effects on Thermoelectric Properties of MgO Monolayers: A First Principle Study, Micro Nanostruct., 2022, vol. 163, p. 107134; https://doi.org/10.1016/j.spmi.2021.107134
Bafekry, A., Faraji, M., Hoat, D.M., Shahrokhi, M., Fadlallah, M.M., Shojaei, F., Feghhi, S.A.H., Ghergherehchi, M., and Gogova, D., MoSi2N4 Single-Layer: A Novel Two-Dimensional Material with Outstanding Mechanical, Thermal, Electronic and Optical Properties, J. Phys. D: Appl. Phys., 2021, vol. 54, p. 155303; DOI:10.1088/1361-6463/abdb6b
Abdullah, N.R., Mohammed, G.A., Rashid, H.O., and Gudmundsson, V., Electronic, Thermal, and Optical Properties of Graphene Like SiC\(_{x}\) Structures: Significant Effects of Si Atom Configurations, Phys. lett., A , 2020, vol. 384, p. 126578; https://doi.org/10.1016/j.physleta.2020.126578
Wang, Q., Han, L., Wu, L., Zhang, T., Li, S., and Lu, P., Strain Effect on Thermoelectric Performance of InSe Monolayer, Nanoscale Res. Lett., 2019, vol. 14, pp. 1–9; https://doi.org/10.1186/s11671-019-3113-9
Bera, J. and Sahu, S., Strain Induced Valley Degeneracy: A Route to the Enhancement of Thermoelectric Properties of Monolayer WS2, RSC Adv., 2019, vol. 9, pp. 25216–25224; DOI:10.1039/C9RA04470A
Xiong, R., Sa, B., Miao, N., Li, Y.L., Zhou, J., Pan, Y., Wen, C., Wu, B., and Sun, Z., Structural Stability and Thermoelectric Property Optimization of Ca2Si, RSC Adv., 2017, vol. 7, pp. 8936-8943; DOI:10.1039/C6RA28125G
Yeganeh, M., Kafi, F., and Boochani, A., Thermoelectric Properties of InN Graphene-Like Nanosheet: A First Principle Study, Superlattices Microstruct., 2020, vol. 138, p. 106367; https://doi.org/10.1016/ j.spmi.2019.106367
Bouziani, I., Haman, Z., Kibbou, M., Essaoudi, I., Ainane, A., and Ahuja, R., Electronic, Optical and Thermoelectric Properties of Two-Dimensional Pentagonal SiGeC4 Nanosheet for Photovoltaic Applications: First-Principles Calculations, Superlattices Microstruct., 2021, vol. 158, p. 107024; https://doi.org/10.1016/j.spmi.2021.107024
Monkhorst, H.J. and Pack, J.D., Special Points for Brillouin-Zone Integrations, Phys. Rev. B., 1976, vol. 13, p. 5188; https://doi.org/10.1103/PhysRevB.13.5188
Perdew, J.P., Burke, K., and Ernzerhof, M., Perdew, Burke, and Ernzerhof Reply, Phys. Rev. Lett., 1998, vol. 80, p. 891; https://doi.org/10.1103/PhysRevLett.80.891
Perdew, J.P., Burke, K., and Ernzerhof, M., Generalized Gradient Approximation Made Simple, Phys. Rev. Lett., 1996, vol. 77, p. 3865; https://doi.org/10.1103/PhysRevLett.77.3865
Giannozzi, P., Baroni, S., Bonini, N., Calandra, M., Car, R., Cavazzoni, C., Ceresoli, D., Chiarotti, G.L., Cococcioni, M., Dabo, I., and Dal Corso, A., QUANTUM ESPRESSO: A Modular and Open-Source Software Project for Quantum Simulations of Materials, J. Phys. Condens. Matter, 2009, vol. 21, p. 395502; DOI:10.1088/0953-8984/21/39/395502
Giannozzi, P., Andreussi, O., Brumme, T., Bunau, O., Nardelli, M.B., Calandra, M., Car, R., Cavazzoni, C., Ceresoli, D., Cococcioni, M., and Colonna, N., Advanced Capabilities for Materials Modelling with Quantum ESPRESSO, J. Phys. Condens. Matter, 2017, vol. 29, p. 465901; DOI:10.1088/1361-648X/aa8f79
Madsen, G.K. and Singh, D.J., BoltzTraP. A Code for Calculating Band-Structure Dependent Quantities, Comput. Phys. Commun., 2006, vol. 175, pp. 67–71; https://doi.org/10.1016/j.cpc.2006.03.007
Oh, M.W., Wee, D.M., Park, S.D., Kim, B.S., and Lee, H.W., Electronic Structure and Thermoelectric Transport Properties of AgTlTe: First-Principles Calculations, Phys. Rev. B, 2008, vol. 77, p. 165119; https://doi.org/10.1103/PhysRevB.77.165119
Abdullah, N.R., Abdullah, B.J., and Gudmundsson, V., High Thermoelectric and Optical Conductivity Driven by the Interaction of Boron and Nitrogen Dopant Atoms with a 2D Monolayer Beryllium Oxide, Mater. Sci. Semicond. Process., 2022, vol. 141, p. 106409; https://doi.org/10.1016/j.mssp.2021.106409
Zhang, Y.G., He, H.Y., and Pan, B.C., Structural Features and Electronic Properties of MgO Nanosheets and Nanobelts, J. Phys. Chem. C, 2012, vol. 116, pp. 23130–23135; https://doi.org/10.1021/jp3077062
Nourozi, B., Aminian, A., Fili, N., Zangeneh, Y., Boochani, A., and Darabi, P., The Electronic and Optical Properties of MgO Mono-Layer: Based on GGA-mBJ, Results Phys., 2019, vol. 12, pp. 2038–2043; https://doi.org/10.1016/j.rinp.2019.02.054
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Abdullah, B.J. Thermoelectric Properties of BeO and MgO Monolayers from First-Principles Calculations. J. Engin. Thermophys. 33, 186–199 (2024). https://doi.org/10.1134/S1810232824010132
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DOI: https://doi.org/10.1134/S1810232824010132