Thermoelectric Properties of Sb-S System Compounds from DFT Calculations
Abstract
:1. Introduction
2. Methods
2.1. DFT Calculations
2.2. Electronic Transport Calculations
2.3. QTAIM Calculations
3. Results and Discussion
3.1. The Sb2S3 Compound
3.1.1. Pure Sb2S3
3.1.2. The Be-Sb2S3 Alloy
3.2. The SbS2 Compound
3.2.1. Pure SbS2
3.2.2. The Zn-SbS2 Alloy
3.2.3. The Ga-SbS2 Alloy
4. Concluding Summary
Supplementary Materials
Author Contributions
Funding
Acknowledgments
Conflicts of Interest
References
- Yang, H.; Boulet, P.; Record, M.-C. New insight into the structure-property relationships from chemical bonding analysis: Application to thermoelectric materials. J. Solid State Chem. 2020, 286, 121266. [Google Scholar] [CrossRef]
- Phillips, J.C. A posteriori theory of covalent bonding. Phys. Rev. Lett. 1967, 19, 415–417. [Google Scholar] [CrossRef]
- Phillips, J.C. Dielectric definition of electronegativity. Phys. Rev. Lett. 1968, 20, 550–553. [Google Scholar] [CrossRef]
- Phillips, J.C. Covalent bond in crystals, II. Partially ionic binding. Phys. Rev. 1968, 168, 905–911. [Google Scholar] [CrossRef]
- Phillips, J.C.; Van Vechten, J.A. Dielectric classification of crystal structures, ionization potentials, and band structures. Phys. Rev. Lett. 1969, 22, 705–708. [Google Scholar] [CrossRef]
- Stiles, P.J. Trends in the ionicity in the average valence V materials. Solid State Comm. 1972, 11, 1063–1066. [Google Scholar] [CrossRef]
- Bader, R.F.W.; Henneker, W.H.; Cade, P.E. Molecular Charge Distributions and Chemical Binding. J. Chem. Phys. 1967, 46, 3341–3363. [Google Scholar] [CrossRef]
- Bader, R.F.W.; Preston, H.J.T. The kinetic energy of molecular charge distributions and molecular stability. Int. J. Quant. Chem. 1969, 3, 327–347. [Google Scholar] [CrossRef]
- Bader, R.F.W.; Stephens, M.E. Spatial localization of the electronic pair and number distributions in molecules. J. Am. Chem. Soc. 1975, 97, 7391–7399. [Google Scholar] [CrossRef]
- Bader, R.F.W.; Essén, H. The characterization of atomic interactions. J. Chem. Phys. 1984, 80, 1943–1960. [Google Scholar] [CrossRef]
- Skinner, B.J.; Luce, F.D.; Makovicky, E. Studies of the sulfosalts of copper III. Phases and phase relations in the system Cu-Sb-S. Econ. Geol. 1972, 67, 924–938. [Google Scholar] [CrossRef]
- Tesfaye Firdu, F.; Taskinen, P. Thermodynamics and Phase Equilibria in the (Ni, Cu, Zn)-(As, Sb, Bi)-S Systems at Elevated Temperatures (300–900°C); Aalto University Publications in Materials Science and Engineering: Aalto, Finland, 2010. [Google Scholar]
- Ghosh, C.; Varma, B.P. Optical properties of amorphous and crystalline Sb2S3 thin films. Thin Solid Film. 1979, 60, 61–65. [Google Scholar] [CrossRef]
- Savadogo, O.; Mandal, K.C. Low- cost technique for preparing n-Sb2S3/p-Si heterojunction solar cells. Appl. Phys. Lett. 1993, 63, 228–230. [Google Scholar] [CrossRef] [Green Version]
- Yang, R.X.; Butler, K.T.; Walsh, A. Assessment of hybrid organic-inorganic antimony sulfides for earth-abundant photovoltaic applications. J. Phys. Chem. Lett. 2015, 6, 5009–5014. [Google Scholar] [CrossRef] [Green Version]
- Kondrotas, R.; Chen, C.; Tang, J. Sb2S3 Solar Cells. Joule 2018, 2, 857–878. [Google Scholar] [CrossRef] [Green Version]
- Wang, Q.; Chen, Z.; Wang, J.; Xu, Y.; Wei, Y.; Wei, Y.; Qiu, L.; Lu, H.; Ding, Y.; Zhu, J. Sb2S3 solar cells: Functional layer preparation and device performance. Inorg. Chem. Front. 2019, 6, 3381–3397. [Google Scholar] [CrossRef]
- Cao, Y.; Zhu, X.; Jiang, J.; Liu, C.; Zhou, J.; Ni, J.; Zhang, J.P. Rotational design of charge carrier transport layers for optimal antimony trisulfide solar cells and its integration in tandem devices. Sol. Energy Mater. Sol. Cells 2020, 206, 110279. [Google Scholar] [CrossRef]
- Lei, H.; Chen, J.; Tan, Z.; Fang, G. Review of Recent Progress in Antimony Chalcogenide-Based Solar Cells: Materials and Devices. Solar RLL 2019, 3, 1900026. [Google Scholar] [CrossRef]
- Guo, H.; Hou, W.; Liang, B.; Zhang, H. Fabrication and Photocatalytic Performance of Sb2S3 Film/ITO Combination. Catal. Lett. 2017, 147, 2592–2599. [Google Scholar] [CrossRef]
- Hosseini, M.; Pourabadeh, A.; Fakhri, A.; Hallajzadeh, J.; Tahami, S. Synthesis and characterization of Sb2S3-CeO2/chitosan-starch as a heterojunction catalyst for photo-degradation of toxic herbicide compound: Optical, photo-reusable, antibacterial and antifungal performances. Int. J. Biol. Macromol. 2018, 118, 2108–2112. [Google Scholar] [CrossRef]
- Zhou, J.; Chen, J.; Tang, M.; Liu, Y.; Liu, X.; Wang, H. Facile synthesis of an urchin-like Sb2S3 nanostructure with high photocatalytic activity. RSC Adv. 2018, 8, 18451–18455. [Google Scholar] [CrossRef] [Green Version]
- Xu, M.; Zhao, J. Facile Synthesis of 1D/2D Core-Shell Structured Sb2S3@MoS2 Nanorods with Enhanced Photocatalytic Performance. Electron. Mater. Lett. 2018, 14, 499–504. [Google Scholar] [CrossRef]
- Linsen, H.; Liangxing, Z.; Deyu, B.; Xiaoqing, J.; Junhua, L.; Xiaosong, S. Hybrid photo-catalyst of Sb2S3 NRs wrapped with rGO by C–S bonding: Ultra-high photo-catalysis effect under visible light. Appl. Surf. Sci. 2020, 526, 146742. [Google Scholar] [CrossRef]
- Nayak, B.B.; Acharya, H.N. Electrical and thermoelectric properties of antimony(III) sulfide thin films prepared by the dip-dry method. Thin Solid Film. 1984, 122, 93–103. [Google Scholar] [CrossRef]
- Ben Nasr, T.; Maghraoui-Meherzi, H.; Kamoun-Turki, N. First-principles study of electronic, thermoelectric and thermal properties of Sb2S3. J. Alloy. Compd. 2016, 663, 123–127. [Google Scholar] [CrossRef]
- Clark, A.H. Supergene metastibnite from Mina Alacrán, Pampa Larga, Copiapo, Chile. Am. Mineral. 1970, 55, 2104–2106. [Google Scholar]
- Brookins, D.G. Stability of stibnite, metastibnite, and some probable dissolved antimony species at 298.15 degrees K and 1 atmosphere. Econ. Geol. 1972, 67, 369–372. [Google Scholar] [CrossRef]
- Olivier-Fourcade, J.; Maurin, M.; Philippot, E. Étude cristallochimique de système Li2S-Sb2S3. Revue de Chimie Minérale 1983, 20, 196–213. [Google Scholar]
- Jain, A.; Ong, S.P.; Hautier, G.; Chen, W.; Richards, W.D.; Dacek, S.; Cholia, S.; Gunter, D.; Skinner, D.; Ceder, G.; et al. Commentary: The Materials Project: A materials genome approach to accelerating materials innovation. APL Mater. 2013, 1, 011002. [Google Scholar] [CrossRef] [Green Version]
- Perdew, J.P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple. Phys. Rev. Lett. 1996, 77, 3865–3868. [Google Scholar] [CrossRef] [Green Version]
- Giannozzi, P.; Baroni, S.; Bonini, N.; Calandra, M.; Car, R.; Cavazzoni, C.; Ceresoli, D.; Chiarotti, G.L.; Cococcioni, M.; Dabo, I. QUANTUM ESPRESSO: A modular and open-source software project for quantum simulations of materials. J. Phys. Condens. Matter. 2009, 21, 395502. [Google Scholar] [CrossRef] [PubMed]
- Giannozzi, P.; Andreussi, O.; Brumme, T.; Bunau, O.; Nardelli, M.B.; Calandra, M.; Car, R.; Cavazzoni, C.; Ceresoli, D.; Cococcioni, M.; et al. Advanced capabilities for materials modelling with Quantum ESPRESSO. J. Phys. Condens. Matter. 2017, 29, 465901. [Google Scholar] [CrossRef] [PubMed] [Green Version]
- Kyono, A.; Kimata, M. Structural variations induced by difference of the inert pair effect in the stibnite-bismuthinite solid solution series (Sb,Bi)2S3. Am. Mineral. 2004, 89, 932–940. [Google Scholar] [CrossRef]
- Madsen, G.K.H.; Singh, D.J. BoltzTraP. A code for calculating band-structure dependent quantities. Comput. Phys. Comm. 2006, 175, 67–71. [Google Scholar] [CrossRef] [Green Version]
- Otero-de-la-Roza, A.; Johnson, E.R.; Luaña, V. Critic2: A program for real-space analysis of quantum chemical interactions in solids. Comput. Phys. Comm. 2014, 185, 1007–1018. [Google Scholar] [CrossRef]
- Kirzhnits, D.A. Quantum corrections to the Thomas–Fermi equation. Sov. Phys. JETP 1957, 5, 64–71. [Google Scholar]
- Kirzhnits, D.A. Field Theoretical Methods in Many-Body Systems; Pergamon Press: Long Island City, NY, USA, 1967. [Google Scholar]
- Abramov, Y.A. On the possibility of kinetic energy density evaluation from the experimental electron-density distribution. Acta Crystallogr. Sect. A Found. Crystallogr. 1997, 53, 264–272. [Google Scholar] [CrossRef]
- Espinosa, E.; Alkorta, I.; Elguero, J. From weak to strong interactions: A comprehensive analysis of the topological and energetic properties of the electron density distribution involving X–H⋯F–Y systems. J. Chem. Phys. 2002, 117, 5529–5542. [Google Scholar] [CrossRef]
- Gervasio, G.; Bianchi, R.; Marabello, D. About the topological classification of the metal-metal bond. Chem. Phys. Lett. 2004, 387, 481–484. [Google Scholar] [CrossRef]
- Gatti, C. Chemical bonding in crystals: New directions. Z. Kristallogr. Cryst. Mater. 2005, 220, 399–457. [Google Scholar] [CrossRef]
- Momma, K.; Izumi, F. VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data. J. Appl. Crystallogr. 2011, 44, 1272–1276. [Google Scholar] [CrossRef]
- Cope, A.D. Photoconductive Device. U.S. Patent No. 2,875,359, 24 February 1959. [Google Scholar]
- Grigas, J.; Meshkauska, J.; Orliukas, A. Dielectric properties of Sb2S3 at microwave frequencies. Phys. Status Solidi A 1976, 37, K39–K41. [Google Scholar] [CrossRef]
- Ablova, M.S.; Andreev, A.A.; Dedegkaev, T.T. Switching effect in Sb2S3. Sov. Phys. Semicond. USSR 1976, 10, 629–631. [Google Scholar]
- Chockalingam, M.J.; Rao, K.N.; Rangarajan, N.; Suryanarayana, C.V. Studies on sintered photoconductive layers of antimony trisulphide. J. Phys. D App. Phys. 1970, 3, 1641. [Google Scholar] [CrossRef]
- George, J.; Radhakrishnan, M.K. Electrical conduction in coevaporated antimony trisulphide films. Solid State Commun. 1980, 33, 987–989. [Google Scholar] [CrossRef]
- Arun, P.; Vedeshwar, A.G. Phase modification by instantaneous heat treatment of Sb2S3 films and their potential for photothermal optical recording. J. Appl. Phys. 1996, 79, 4029–4036. [Google Scholar] [CrossRef]
- Salem, A.M.; Selim, M.S. Structure and optical properties of chemically deposited Sb2S3 thin films. J. Phys. D Appl. Phys. 2001, 34, 12–17. [Google Scholar] [CrossRef]
- Maghraoui-Meherzi, H.; Nasr, T.B.; Kamoun, N.; Dachraoui, M. Structural, morphology and optical properties of chemically deposited Sb2S3 thin films. Phys. B Condens. Matter. 2010, 405, 3101–3105. [Google Scholar] [CrossRef]
- Dutková, E.; Takacs, L.; Sayagués, M.J.; Balaz, P.; Kovac, J.; Satka, A. Mechanochemical synthesis of Sb2S3 and Bi2S3 nanoparticles. Chem. Eng. Sci. 2013, 85, 25–29. [Google Scholar] [CrossRef]
- Roy, B.; Chakraborty, B.R.; Bhattacharya, R.; Dutta, A.K. Electrical and magnetic properties of antimony sulphide (Sb2S3) crystals and the mechanism of carrier transport in it. Solid State Commun. 1978, 25, 937–940. [Google Scholar] [CrossRef]
- Rajpure, K.Y.; Bhosale, C.H. Effect of composition on the structural, optical and electrical properties of sprayed Sb2S3 thin films prepared from non-aqueous medium. J. Phys. Chem. Solids 2000, 61, 561–568. [Google Scholar] [CrossRef]
- Sun, M.; Li, D.; Li, W.; Chen, Y.; Chen, Z.; He, Y.; Fu, X. New photocatalyst, Sb2S3, for degradation of methyl orange under visible-light irradiation. J. Phys. Chem. C. 2008, 112, 18076–18081. [Google Scholar] [CrossRef]
- Carey, J.J.; Allen, J.P.; Scanlon, D.O.; Watson, G.W. The electronic structure of the antimony chalcogenide series: Prospects for optoelectronic applications. J. Solid State Chem. 2014, 213, 116–125. [Google Scholar] [CrossRef]
- Caracas, R.; Gonze, X. First-principles study of the electronic properties of A2B3 minerals, with A= Bi, Sb and B= S, Se. Phys. Chem. Miner. 2005, 32, 295–300. [Google Scholar] [CrossRef]
- Nasr, T.B.; Maghraoui-Meherzi, H.; Abdallah, H.B.; Bennaceur, R. Electronic structure and optical properties of Sb2S3 crystal. Phys. B Condens. Matter 2011, 406, 287–292. [Google Scholar] [CrossRef]
- Onida, G.; Reining, L.; Rubio, A. Electronic excitations: Density-functional versus many-body Green’s-function approaches. Rev. Mod. Phys. 2002, 74, 601–659. [Google Scholar] [CrossRef] [Green Version]
- Dennis, J.H. Anisotropy of the Seebeck coefficients of bismuth telluride. Adv. Energy Convers. 1961, 1, 99–105. [Google Scholar] [CrossRef]
- Cordier, G.; Schwidetzky, C.; Schäfer, H. New SbS2 strings in the BaSb2S4 structure. J. Solid State Chem. 1984, 54, 84–88. [Google Scholar] [CrossRef]
- Takebe, H.; Hirakawa, T.; Ichiki, T.; Morinaga, K. Thermal stability and structure of Ge-Sb-S glasses. J. Ceram. Soc. Jpn. 2003, 111, 572–575. [Google Scholar] [CrossRef] [Green Version]
- Ajalkar, B.D.; Chigare, P.S.; Bhosale, P.N. Synthesis and study of physico-chemical properties of nanocystalline (Mo:SbS2) thin films. In Proceedings of the International Conference on Eerging Horizons in Biochemical Sciences and Nanomaterials, Solapur, India, 28–30 November 2013. [Google Scholar]
Structure | a | b | c | Volume | Energy Gap |
---|---|---|---|---|---|
Sb2S3 | 11.803 | 3.883 | 11.289 | 517.4 | 1.43 |
Sb2S3Be2 | 12.790 | 3.794 | 11.588 | 562.3 | 0.55 |
SbS2 | 6.564 | 6.564 | 8.141 | 350.8 | 0.79 |
ZnSbS2 | 6.919 | 6.919 | 6.839 | 327.4 | 0.65 |
GaSbS2 | 6.939 | 6.939 | 8.032 | 386.7 | 0.55 |
Publisher’s Note: MDPI stays neutral with regard to jurisdictional claims in published maps and institutional affiliations. |
© 2020 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).
Share and Cite
Yang, H.; Boulet, P.; Record, M.-C. Thermoelectric Properties of Sb-S System Compounds from DFT Calculations. Materials 2020, 13, 4707. https://doi.org/10.3390/ma13214707
Yang H, Boulet P, Record M-C. Thermoelectric Properties of Sb-S System Compounds from DFT Calculations. Materials. 2020; 13(21):4707. https://doi.org/10.3390/ma13214707
Chicago/Turabian StyleYang, Hailong, Pascal Boulet, and Marie-Christine Record. 2020. "Thermoelectric Properties of Sb-S System Compounds from DFT Calculations" Materials 13, no. 21: 4707. https://doi.org/10.3390/ma13214707