Intercalation of p-Aminopyridine and p-Ethylenediamine Molecules into Orthorhombic In1.2Ga0.8S3 Single Crystals
Abstract
:1. Introduction
2. Materials and Methods
2.1. Synthesis and Single Crystal Growth of Orthorhombic In1.2Ga0.8S3 Phase
2.2. Synthesis of Intercalation Compounds
2.3. DTA and TG Analysis
2.4. X-ray Diffraction Characterization
2.5. Raman Characterization
3. Computational Details
3.1. Dynamical Properties
3.2. Electronic Properties and Charge Density Analysis
4. Results and Discussion
4.1. Crystal Structure of the Orthorhombic Phase In1.2Ga0.8S3
4.2. Intercalation of the p-Aminopyridine into the In1.2Ga0.8S3
4.3. Deintercalation of In1.2Ga0.8S3·0.5(p-AP) Compound
4.4. Raman Spectra of Orthorhombic In1.2Ga0.8S3 and In1.2Ga0.8S3·0.5(p-AP) Compound
4.5. Intercalation of the p-Ethylenediamine into the In1.2Ga0.8S3
4.6. DFT Investigations of the Vibrational Properties
4.7. DFT Investigation of the Electronic Properties and Charge Density Topology
5. Conclusions
Supplementary Materials
Author Contributions
Funding
Institutional Review Board Statement
Informed Consent Statement
Data Availability Statement
Acknowledgments
Conflicts of Interest
References
- Trucano, P.; Chen, R. Structure of graphite by neutron diffraction Locality. Nature 1975, 258, 136–137. [Google Scholar] [CrossRef]
- Quhe, R.; Feng, S.; Lu, J.; Lei, M. Electronic properties of layered phosphorus heterostructures. Phys. Chem. Chem. Phys. 2016, 19, 1229–1235. [Google Scholar] [CrossRef]
- Kou, L.; Ma, Y.; Tan, X.; Frauenheim, T.; Du, A.; Smith, S. Structural and electronic properties of layered arsenic and antimony arsenide. J. Phys. Chem. A 2015, 119, 6918–6922. [Google Scholar] [CrossRef] [Green Version]
- Barrett, C.S.; Cucka, P.; Haefner, K. The crystal structure of antimony at 4.2, 78 and 298 K. Acta Crystallogr. 1963, 16, 451–453. [Google Scholar] [CrossRef]
- Wei, Z.; Dubceac, C.; Petrukhina, M.A.; Dikarev, E.V. From a volatile molecular precursor to twin-free single crystals of bismuth. Chem. Commun. 2019, 55, 5717–5719. [Google Scholar] [CrossRef] [PubMed]
- Joensen, P.; Frindt, R.F.; Morrison, S.R. Single-layer MoS2. Mater. Res. Bull. 1986, 21, 457–461. [Google Scholar] [CrossRef]
- Jo, S.; Costanzo, D.; Berger, H.; Morpurgo, A.F. Electrostatically induced superconductivity at the surface of WS2. Nano Lett. 2015, 15, 1197–1202. [Google Scholar] [CrossRef] [PubMed] [Green Version]
- Clark, J.R.; Appleman, D.E.; Papike, J.J. Crystal-chemical characterization of clinopyroxenes based on eight new structure refinements. Mineral. Soc. Am. Spec. Pap. 1969, 2, 31–50. [Google Scholar]
- Tatarinova, L.I.; Auleitner, Y.K.; Pinsker, Z.G. The electron diffraction analysis of GaSe. Sov. Phys. Crystallogr. 1956, 1, 537–541. [Google Scholar]
- Feutelais, Y.; Legendre, B.; Rodier, N.; Agafonov, V. A study of the phases in the bismuth-tellurium system. Mater. Res. Bull. 1993, 28, 591–596. [Google Scholar] [CrossRef]
- Zhou, J.; Lin, Z.; Ren, H.; Duan, X.; Shakir, I.; Huang, Y.; Duan, X. Layered Intercalation Materials. Adv. Mater. 2021, 33, 2004557. [Google Scholar] [CrossRef] [PubMed]
- Wang, Z.; Li, R.; Su, C.; Loh, K.P. Intercalated phases of transition metal dichalcogenides. SmartMat 2020, 1, e1013. [Google Scholar] [CrossRef]
- Wan, C.; Gu, X.; Dang, F.; Itoh, T.; Wang, Y.; Sasaki, H.; Kondo, M.; Koga, K.; Yabuki, K.; Snyder, G.; et al. Flexible n-type thermoelectric materials by organic intercalation of layered transition metal dichalcogenide TiS2. Nat. Mater. 2015, 14, 622–627. [Google Scholar] [CrossRef] [PubMed]
- Kovtyukhova, N.; Perea-López, N.; Terrones, M.; Mallouk, T. Atomically thin layers of graphene and hexagonal boron nitride made by solvent exfoliation of their phosphoric acid intercalation compounds. ACS Nano 2017, 11, 6746–6754. [Google Scholar] [CrossRef] [PubMed]
- Yamasaki, Y.; Moriya, R.; Arai, M.; Masubuchi, S.; Pyon, S.; Tamegai, T.; Ueno, K.; Machida, T. Exfoliation and van der Waals heterostructure assembly of intercalated ferromagnet Cr1/3TaS2. 2D Mater. 2017, 4, 041007. [Google Scholar] [CrossRef] [Green Version]
- Zeng, Z.; Matuschek, D.; Studer, A.; Schwickert, C.; Pöttgen, R.; Eckert, H. Synthesis and characterization of inorganic-organic hybrid materials based on the intercalation of stable organic radicals into a fluoromica clay. Dalton Trans. 2013, 42, 8585–8596. [Google Scholar] [CrossRef]
- Wu, L.; Liao, L.; Lv, G. Influence of interlayer cations on organic intercalation of montmorillonite. J. Colloid Interface Sci. 2015, 454, 1–7. [Google Scholar] [CrossRef]
- Osiry, H.; Cano, A.; Lemus-Santana, A.A.; Rodríguez, A.; Carbonio, R.E.; Reguera, E. Intercalation of organic molecules in 2D copper (II) nitroprusside: Intermolecular interactions and magnetic properties. J. Solid State Chem. 2015, 230, 374–380. [Google Scholar] [CrossRef]
- O’Brien, E.; Trinh, M.; Kann, R.; Chen, J.; Elbaz, G.; Masurkar, A.; Atallah, T.; Paley, M.; Patel, N.; Paley, D.; et al. Single-crystal-to-single-crystal intercalation of a low-bandgap superatomic crystal. Nat. Chem. 2017, 9, 1170–1174. [Google Scholar] [CrossRef]
- Wang, M.; Williams, D.; Lahti, G.; Teshima, S.; Aguilar, D.; Perry, R.; Koski, K. Chemical intercalation of heavy metal, semimetal, and semiconductor atoms into 2D layered chalcogenides. 2D Mater. 2018, 5, 045005. [Google Scholar] [CrossRef]
- Daukiya, L.; Nair, M.; Cranney, M.; Vonau, F.; Hajjar-Garreau, S.; Aubel, D.; Simon, L. Functionalization of 2D materials by intercalation. Prog. Surf. Sci. 2019, 94, 1–20. [Google Scholar] [CrossRef]
- Guo, Y.; Li, J.; Meng, F.; Wei, W.; Yang, Q.; Li, Y.; Wang, H.; Peng, F.; Zhou, Z. Hybridization-Induced Polarization of Graphene Sheets by Intercalation-Polymerized Polyaniline toward High Performance of Microwave Absorption. ACS Appl. Mater. Interfaces 2019, 11, 17100–17107. [Google Scholar] [CrossRef]
- Yang, R.; Fan, Y.; Mei, L.; Shin, H.; Voiry, D.; Lu, Q.; Li, J.; Zeng, Z. Synthesis of atomically thin sheets by the intercalation-based exfoliation of layered materials. Nat. Synth. 2023, 2, 101–118. [Google Scholar] [CrossRef]
- Guo, Y.; Li, Y.; Wei, W.; Su, J.; Li, J.; Shang, Y.; Wang, Y.; Xu, X.; Hui, D.; Zhou, Z. Mechanism for the Intercalation of Aniline Cations into the Interlayers of Graphite. J. Nanomater. 2022, 12, 2486. [Google Scholar] [CrossRef] [PubMed]
- Toh, M.; Tan, K.; Wei, F.; Zhang, K.; Jiang, H.; Kloc, C. Intercalation of organic molecules into SnS2 single crystals. J. Solid State Chem. 2013, 198, 224–230. [Google Scholar] [CrossRef]
- Lee, H.; Shin, J.; Choi, J. Intercalated water and organic molecules for electrode materials of rechargeable batteries. Adv. Mater. 2018, 30, 1705851. [Google Scholar] [CrossRef]
- Amiraslanov, I.; Asadov, Y.; Valiev, R.; Musaev, A.; Guseinov, G. Structure and intercalation of GaInS3 (b,II) polytype. J. Crystallogr. 1990, 35, 1298–1299. [Google Scholar]
- Amiraslanov, I.; Furmanova, N.; Asadov, F.; Maksimov, B.; Molchanov, V.; Musaev, A. Synthesis of a new semiconductor Ga0.5In1.5S3 with given structure. J. Crystallogr. 1990, 35, 332–333. [Google Scholar]
- Amiraslanov, I.; Guseinov, G.; Kuliev, A.; Mamedov, K.; Amirov, A. Crystal structure of three-packet polytype of GaInS3. Kristallografiya 1988, 33, 767–768. [Google Scholar]
- Amiraslanov, I.; Asadov, Y.; Musaev, A.; Guseinov, G. Crystal structure of the new layered semiconductor Ga1.74In2.92S7. Sov. Phys. J. Crystallogr. 1989, 34, 611–612. [Google Scholar]
- Amiraslanov, I.; Guseinov, G.; Kuliev, A.; Mamedov, K. Crystal structure of the orthorombic GaInS3. J. Crystallogr. 1987, 32, 243–244. [Google Scholar]
- Amiraslanov, I.; Asadov, Y.; Musaev, A.; Tagiev, B.; Niftiev, G.; Mamedyarov, C. X-ray and optical studies of intercalated crystals of GaInS3. Inorg. Mater. 1990, 26, 1371–1373. [Google Scholar]
- Amiraslanov, I. Intercalation of the layer semiconductor InGaS3 with 4-aminopyridine. AIP Conf. Proc. 2011, 1400, 492–496. [Google Scholar]
- Amiraslanov, I.; Rahimli, A. Structural study intercalates of orthorhombic Ga0.8In1.2S3 with 4-aminopyridine molecules. Black Sea Sci. J. Acad. Res. 2021, 58, 1–3. [Google Scholar] [CrossRef]
- Gianozzi, P.; de Gironcoli, S.; Pavone, P.; Baroni, S. Ab initio calculation of phonon dispersions in semiconductors. Phys. Rev. B Condens. Matter 1991, 43, 7231–7242. [Google Scholar] [CrossRef] [PubMed]
- Baroni, S.; Gironcoli, S.; Corso, A.; Gianozzi, P. Phonons and related crystal properties from density-functional perturbation theory. Rev. Mod. Phys. 2001, 73, 515–562. [Google Scholar] [CrossRef] [Green Version]
- Gonze, X. First-principles responses of solids to atomic displacements and homogeneous electric fields: Implementation of a conjugate-gradient algorithm. Phys. Rev. B Condens. Matter 1997, 55, 10337–10354. [Google Scholar] [CrossRef] [Green Version]
- Gonze, X.; Lee, C. Dynamical matrices, Born effective charges, dielectric permittivity tensors, and interatomic force constants from density-functional perturbation theory. Phys. Rev. B Condens. Matter 1997, 55, 10355–10368. [Google Scholar] [CrossRef]
- Gonze, X.; Beuken, J.; Caracas, R.; Detraux, F.; Fuchs, M.; Rignanese, M.; Sindic, L.; Verstraete, M.; Zerah, G.; Jollet, F.; et al. First-principles computation of material properties: The ABINIT software project. Comput. Mater. Sci. 2002, 25, 478–492. [Google Scholar] [CrossRef]
- Hartwigsen, C.; Goedecker, S.; Hutter, J. Relativistic separable dual-space Gaussian pseudopotentials from H to Rn. Phys. Rev. B Condens. Matter 1998, 58, 3641–3662. [Google Scholar] [CrossRef] [Green Version]
- Perdew, J.; Burke, S.; Ernzerhof, M. Generalized gradient approximation made simple. Phys. Rev. Let. 1996, 77, 3865–3868. [Google Scholar] [CrossRef] [PubMed] [Green Version]
- Monkhorst, H.; Pack, J. Special points for Brillouin-zone integrations. Phys. Rev. B Condens. Matter 1976, 13, 5188–5192. [Google Scholar] [CrossRef]
- Grimme, S.; Antony, J.; Ehrlich, S.; Krieg, S. A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu. J. Chem. Phys. 2010, 132, 154104. [Google Scholar] [CrossRef] [Green Version]
- Grimme, S.; Ehrlich, S.; Goerigk, L. Effect of the damping function in dispersion corrected density functional theory. J. Comput. Chem. 2011, 32, 1456–1465. [Google Scholar] [CrossRef]
- Kresse, G.; Hafner, J. Ab initio molecular dynamics for liquid metals. Phys. Rev. B 1993, 47, 558–561. [Google Scholar] [CrossRef] [PubMed]
- Kresse, G.; Furthmüller, J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys. Rev. B 1996, 54, 11169–11186. [Google Scholar] [CrossRef]
- Kresse, G.; Furthmüller, J. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comput. Mater. Sci. 1996, 6, 15–50. [Google Scholar] [CrossRef]
- Otero-de-la-Roza, O.; Blanco, M.A.; Martín Pendás, A.; Lañua, V. Critic: A new program for the topological analysis of solid-state electron densities. Comput. Phys. Commun. 2009, 180, 157–166. [Google Scholar] [CrossRef]
- Otero-de-la-Roza, O.; Jonhson, E.R.; Lañua, V. Critic: A program for real-space analysis of quantum chemical interactions in solids. Comput. Phys. Commun. 2014, 185, 1007–1018. [Google Scholar] [CrossRef]
- Bader, R.F.W. Atoms in Molecules: A Quantum Theory; Oxford University Press: Oxford, UK, 1990. [Google Scholar]
- Villars, P.; Cenzual, K. Pearson’s Crystal Data: Crystal Structure Database for Inorganic Compounds (on DVD), Release 2022/23; ASM International: Materials Park, OH, USA, 2022. [Google Scholar]
- Näther, C.; Jeß, I.; Lehnert, N.; Hinz-Hübner, D. On the thermal decomposition pathway of coordination compounds: Synthesis, crystal structures and properties of new polymorphic CuI (2-ethylpyrazine) coordination compounds. Solid State Sci. 2003, 5, 1343–1357. [Google Scholar] [CrossRef]
- Carp, O.; Patron, L.; Diamandescu, L.; Reller, A. Thermal decomposition study of the coordination compound [Fe(urea)6](NO3)3. Thermochim. Acta 2002, 390, 169–177. [Google Scholar] [CrossRef]
- Chen, W.; Yin, H.; Jiang, S.; Liu, S.; Liu, C.; Wang, B.; Zheng, G.-P. Anomalous layer-dependent electronic and piezoelectric properties of 2D GaInS3 nanosheets. Appl. Phys. Lett. 2021, 118, 213103. [Google Scholar] [CrossRef]
- Espinosa, E.; Alkorta, I.; Elguero, J.; Molins, E. 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]
- Yang, H.; Boulet, P.; Record, M.-C. A rapid method for analyzing the chemical bond from energy densities calculations at the bond critical point. Comput. Theor. Chem. 2020, 1178, 112784. [Google Scholar] [CrossRef]
Mode | |||||||
---|---|---|---|---|---|---|---|
A1(R, IR) | A2(R) | B1(R, IR) | B2(R, IR) | ||||
ωtheo|ωexp | |||||||
71.84 | 40.9 | 40.8 | 96.37 | 53.94 | 49.3 | ||
103.18 | 104.7 | 88.75 | 165.39 | 101.55 | |||
123.15 | 126.7 | 177.15 | 254.04 | 164.38 | |||
179.1 | 178.9 | 258.5 | 310.54 | 202.84 | |||
214.74 | 309.1 | 240.24/247.24 | 232.5 | ||||
265.14 | 283.18/278.18 | 288.0 | |||||
318.71 | 317.8 | 319.55 | |||||
342.75 | 329.72 | ||||||
382.2 | 407.2/385.2 | 414.0 |
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Rahimli, A.B.; Amiraslanov, I.R.; Jahangirli, Z.A.; Aliyeva, N.H.; Boulet, P.; Record, M.-C.; Aliev, Z.S. Intercalation of p-Aminopyridine and p-Ethylenediamine Molecules into Orthorhombic In1.2Ga0.8S3 Single Crystals. Materials 2023, 16, 2368. https://doi.org/10.3390/ma16062368
Rahimli AB, Amiraslanov IR, Jahangirli ZA, Aliyeva NH, Boulet P, Record M-C, Aliev ZS. Intercalation of p-Aminopyridine and p-Ethylenediamine Molecules into Orthorhombic In1.2Ga0.8S3 Single Crystals. Materials. 2023; 16(6):2368. https://doi.org/10.3390/ma16062368
Chicago/Turabian StyleRahimli, Aysel B., Imamaddin R. Amiraslanov, Zakir A. Jahangirli, Naila H. Aliyeva, Pascal Boulet, Marie-Christine Record, and Ziya S. Aliev. 2023. "Intercalation of p-Aminopyridine and p-Ethylenediamine Molecules into Orthorhombic In1.2Ga0.8S3 Single Crystals" Materials 16, no. 6: 2368. https://doi.org/10.3390/ma16062368