年間 18 号発行
ISSN 印刷: 1064-2285
ISSN オンライン: 2162-6561
Indexed in
FIRST-PRINCIPLES CALCULATION OF THERMAL AND OPTICAL PROPERTIES OF MOLYBDENUM DISULFIDE
要約
The thermal and optical properties of layered structures of molybdenum disulfide (MoS2) were studied based on the first-principles density functional theory. The phonon density of states in various layered and bulk MoS2 shows a discontinuous band gap between about 7.0 and 8.0 THz. The specific heat variation with temperature and other thermodynamic properties like the Helmholtz free energy, entropy, and total energy are similar between the layered structures and bulk MoS2. The specific heat increases rapidly with increasing temperature in the region < 500 K and nearly flattens when the temperature goes above 1000 K. For the temperature < 400 K, the electronic plus vibrational Helmholtz free energy is positive, indicating electrons can be easily restricted to the MoS2 layers. The layered structures affect the optical properties in both in-plane and through-plane substantially. The monolayer has the lowest values of the dielectric function, optical conductivity, and absorptive index, whereas the bulk material shows the highest ones correspondingly. For the real refractive index, the monolayer has the lowest value at the low energy level, but could go to the highest in the interval from 15.0 eV to 35.5 eV or exceeding 37.6 eV. The band gap of the layered structures generally decreases with increasing layer number. The calculated band gap for the MoS2 bilayer at 1.78 eV matches with the experimental measurement in the literature.
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Agarwal, V., Varghese, N., Dasgupta, S., Sood, A.K., and Chatterjee, K., Chemical Engineering a 3D MoS2 Foam Using Keratin Exfoliated Nanosheets, Chem. Eng. J., vol. 374, no. 10, pp. 254-262, 2019.
-
Aljarb, A., Cao, Z., Tang, H.L., Huang, J.K., Li, M.L., Hu, W.J., Cavallo, L., and Li, L.J., Substrate Lattice-Guided Seed Formation Controls the Orientation of 2D Transition-Metal Dichalcogenides, ACS Nano, vol. 11, no. 9, pp. 9215-9222, 2017.
-
Benson, E.E., Zhang, H.Y., Schuman, S.A., Nanayakkara, S.U., Bronstein, N.D., Ferrere, S., Blackburn, J.L., and Miller, E.M., Balancing the Hydrogen Evolution Reaction, Surface Energetics, and Stability of Metallic MoS2 Nanosheets via Covalent Functionalization, J. Am. Chem. Soc., vol. 140, no. 1, pp. 441-450, 2018.
-
Bhimanapati, G.R., Lin, Z., Meunier, V., Jung, Y., Cha, J., Das, S., Xiao, D., Son, Y., Strano, M.S., Cooper, V.R., Liang, L., Louie, S.G., Ringe, E., Zhou, W., Sumpter, B.G., Terrones, H., Xia, F., Wang, Y., Zhu, J., Akinwande, D., Alem, N., Schuller, J.A., Schaak, R.E., Terrones, M., and Robinso, J.A., Recent Advances in Two-Dimensional Materials beyond Graphene, ACS Nano, vol. 9, no. 12, pp. 11509-11539, 2015.
-
Bruno, M., Palummo, M., Ossicini, S., and Del Sole, R., First-Principles Optical Properties of Silicon and Germanium Nanowires, Surf. Sci., vol. 601, no. 13, pp. 2707-2711, 2007.
-
Butler, S.Z., Hollen, S.M., Cao, L.Y., Cui, Y., Gupta, J.A., Gutierrez, H.R., Heinz, T.F., Hong, S.S., Huang, J., Ismach, A.F., Johnston-Halperin, E., Kuno, M., Plashnitsa, V.V., Robinson, R.D., Ruoff, R.S., Salahuddin, S., Shan, J., Shi, L., Spencer, M.G., Terrones, M., Windl, W., and Goldberger, J.E., Progress, Challenges, and Opportunities in Two-Dimensional Materials beyond Graphene, ACS Nano, vol. 7, no. 4, pp. 2898-2926, 2013.
-
Car, R. and Parrinello, M., Unified Approach for Molecular Dynamics and Density-Functional Theory, Phys. Rev. Lett., vol. 55, no. 11, p. 2471, 1985.
-
Chhowalla, M., Jena, D., and Zhang, H., Two-Dimensional Semiconductors for Transistors, Nature Rev. Mater., vol. 1, p. 16052, 2016.
-
Chu, T., Ilatikhameneh, H., Klimeck, G., Rahman, R., and Chen, Z., Electrically Tunable Bandgaps in Bilayer MoS2, Nano Lett., vol. 15, no. 12, pp. 8000-8007, 2015.
-
Coehoorn, R., Haas, C., and Groot, R., Electronic Structure of MoSe2, MoS2, and WSe2. II. The Nature of the Optical Band Gaps, Physica B-Condensed Matter, vol. 12, no. 35, pp. 6203-6206, 1987.
-
Diaz, R. and Guo, Z., Enahnced Conduction and Pool Boiling Heat Transfer on Single-Layered Graphene-Coated Substrates, J. Enhanced Heat Transf., vol. 26, no. 2, pp. 127-143, 2019.
-
Duchene, N.A. and Rochefort, A., Quantum Size Effects of Ag-N Clusters on Carbon Nanotubes, J. Phys. Chem. C, vol. 123, no. 47, pp. 28769-28776, 2019.
-
Heiranian, M., Farimani, A.B., and Aluru, N.R., Water Desalination with a Single-Layer MoS2 Nanopore, Nature Commun., vol. 6, p. 8616, 2015.
-
Hou, Q.Y., Li, W.L., Xu, Z.C., Liu, Y.J., and Sha, S.L., Study of the Electronic Structure and Absorption Spectrum of Co and H Doped ZnO by First-Principles, Chem. Phys., vol. 528, p. 7, 2020.
-
Kadantsev, E.S. and Hawrylak, P., Electronic Structure of a Single MoS2 Monolayer, Solid State Commun., vol. 152, no. 10, pp. 909-913, 2012.
-
Kresse, G. and Furthmuller, J., Efficient Iterative Schemes for Ab Initio Total-Energy Calculations Using a Plane-Wave Basis Set, Phys. Rev. B, vol. 54, no. 10, pp. 11169-11186, 1996.
-
Kresse, G. and Hafner, J., Abmolecular Dynamics for Liquid Metals, Phys. Rev. B, vol. 47, no. 1, pp. 558-561, 1993.
-
Lin, S.Q., Xu, L., Tang, W., Chen, X.Y., and Wang, Z.L., Electron Transfer in Nano-Scale Contact Electrification: Atmosphere Effect on the Surface States of Dielectrics, Nano Energy, vol. 65, p. 7, 2019.
-
Liu, Y., Wang, H.Y., Liao, P.S., Shen, P.C., Lv, R.J., Li, X., and Zhou, S., First Principles Study of Electronic and Optical Properties of Copolymers PBDTX-BY (X, Y=O, S, Se, Te), Physica B-Condensed Matter, vol. 575, p. 5, 2019.
-
Mak, K.F., Lee, C., Hone, J., and Heinz, T.F., Atomically Thin MoS2: A New Direct-Gap Semiconductor, Phys. Rev. Lett., vol. 105, article 136805, 2010.
-
Mounet, N., Gibertini, M., Schwaller, P., Campi, D., Merkys, A., Marrazzo, A., Sohier, T., Castelli, I.E., Cepellotti, A., Pizzi, G., and Marzari, N., Two-Dimensional Materials from High-Throughput Computational Exfoliation of Experimentally Known Compounds, Nature Nanotechnol., vol. 13, no. 3, pp. 246-252, 2018.
-
Perdew, J.P., Burke, K., and Enzerhof, M., Generalized Gradient Approximation Made Simple, Phys. Rev. Lett., vol. 77, no. 10, pp. 3865-3868, 1996.
-
Radisavljevic, B., Radenovic, A., Brivio, J., Giacometti, V., and Kis, A., Single-Layer MoS2 Transistors, Nature Nanotechnol., vol. 6, p. 147, 2011.
-
Vanderbilt, D., Soft Self-Consistent Pseudopotentials in a Generalized Eigenvalue Formalism, Phys. Rev. B, vol. 41, no. 15, p. 7892, 1990.
-
Voiry, D., Fullon, R., Yang, J.E., Silva, C., and Kappera, R., The Role of Electronic Coupling between Substrate and 2D MoS2 Nanosheets in Electrocatalytic Production of Hydrogen, Nature Mater., vol. 15, no. 9, pp. 1003-1009, 2016.
-
Wang, J.F. and Xie, H.Q., Molecular Dynamic Investigation on the Structures and Thermal Properties of Carbon Nanotube Interfaces, Appl. Therm. Eng., vol. 88, pp. 347-352, 2015.
-
Wang, J.F., Xie, H.Q., and Guo, Z., First-Principles Investigation on Thermal Properties and Infrared Spectra of Imperfect Graphene, Appl. Therm. Eng., vol. 116, no. 4, pp. 456-462, 2017.
-
Wang, T.Y., Chen, S.Q., Pang, H., Xue, H.G., and Yu, Y., MoS2-Based Nanocomposites for Electrochemical Energy Storage, Adv. Sci., vol. 4, no. 2, article 1600289, 2017.
-
Zhang, B.F., Zhang, H., Lin, J.H., and Cheng, X.L., First-Principle Study of Seven Allotropes of Arsenene and Antimonene: Thermodynamic, Electronic and Optical Properties, Phys. Chem. Chem. Phys., vol. 20, no. 48, pp. 30257-30266, 2018.
-
Zhang, H., Taymazov, D., Li, M.P., Huang, Z.H., Liu, L., Zhang, X., Ma, X.H., and Xu, Z.L., Construction of MoS2 Composite Membranes on Ceramic Hollow Fibers for Efficient Water Desalination, J. Membrane Sci., vol. 592, article 117369, 2019.
-
Zhang, L., Bampoulis, P., Rudenko, A.N., Yao, Q., van Houselt, A., Poelsema, B., Katsnelson, M.I., and Zandvliet, H.J.W., Structural and Electronic Properties of Germanene on MoS2, Phys. Rev. Lett., vol. 116, no. 25, article 256804, 2016.
-
Zhao, J., Li, N., Yu, H., Wei, Z., Liao, M.Z., Chen, P., Wang, S., Shi, D., Sun, Q., and Zhang, G., Highly Sensitive MoS2 Humidity Sensors Array for Noncontact Sensation, Adv. Mater., vol. 29, no. 34, p. 7, 2017.
-
Wang Jifen, Wu Shuang, Xie Huaqing, Xiong Liangtao, Theoretical study on thermal properties of molybdenum disulfide/silicon heterostructures, Computational Materials Science, 200, 2021. Crossref