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Focusing on the Structural, Electronic, Optic and Elastic Behaviours of RhBiSe Compound by Ab initio Calculations

Year 2022, , 13 - 21, 29.06.2022
https://doi.org/10.47897/bilmes.1077744

Abstract

Some physical features such as structural, electronic, optic and elastic of RhBiSe compound were investigated theoretically by Density Functional Theory within Generalized Gradient Approximation. The lattice parameter, total ground state energy, bond types and lengths were calculated in the structural features frame. Focusing on the electronic properties has shown that RhBiSe is a semiconductor with an indirect band gap. The density of states and partial density of states were also demonstrated. Fundamental optic features obtained and it is noticed that RhBiSe is very convenient for the optical application areas such as optoelectronic devices. It was also exhibited that RhBiSe is a fragile material. The calculations on elastic features also revealed that RhBiSe is a mechanically stable, elastically anisotropic material with a high thermoelectric conductivity property.

References

  • [1] N. N. Rosman, R. M. Yunus, L. J. Minggu, K. Arifin, M. N. I. Salehmin, M. A. Mohamed, and M. B. Kassim, “Photocatalytic properties of two-dimensional graphene and layered transition-metal dichalcogenides based photocatalyst for photoelectrochemical hydrogen generation: An Overview,” International Journal of Hydrogen Energy, vol. 43, pp. 18925-l8945, 2018.
  • [2] U. Caliskan , S. Kahraman and T. Koçyiğit , "Multi-Scale Modeling of Graphene/Polymer Nanocomposites-Molecular Interfacial Interactions", International Scientific and Vocational Studies Journal, vol. 5, no. 2, pp. 124-134, 2021.
  • [3] D. Monga, S. Sharma, N. P. Shetti, S. Basu, K. R.Reddy, and T. M. Aminabhavi, “Advances in transition metal dichalcogenide-based two-dimensional nanomaterials,” Materials Today Chemistry, vol.19, pp. 100399, 2021.
  • [4] L. Feng, R. A. B. Villaos, Z. Huang, C. HsiuHsu, and F. Chuang, “Layer-dependent band engineering of Pd dichalcogenides: a first-principles study,” New Journal of Physics, vol. 22, pp. 053010, 2020.
  • [5] F. Hulliger, and E. Mooser, “Semiconductivity in Pyrite, Marcasite and Arsenopyrite Phases,” Journal of Physics and Chemistry of Solids, vol. 26, pp. 429-433, 1965.
  • [6] T. B. E. Grønbech, K. Tolborg, H. Svendsen, J. Overgaard, Yu-Sheng Chen, and B. B. Iversen, “Chemical Bonding in Colossal Thermopower FeSb2,” Chemistry—A European Journal, vol. 26, pp. 8651 – 8662, 2020.
  • [7] I. Dodony, M. Posfai, and P. R. Buseck, “Structural relationship between pyrite and marcasite,” American Mineralogist, vol. 81, pp. 119-125, 1996.
  • [8] F. Hulliger, and E. Mooser, “The Bond Description of Semiconductors: Polycompounds,” Progress in Solid State Chemistry, vol. 2, pp. 330-377, 1965.
  • [9] L. Liu, D. Wang, S. Lakamsani, W. Huang, C. Price, and H. L. Zhuang1 “Dimension engineering of single-layer PtN2 with the Cairo tessellation,” Journal of Appied Physics, vol.125, pp.204302, 2019.
  • [10] R. Sun, M. K. Y. Chan, and G. Ceder, “First-principles electronic structure and relative stability of pyrite and marcasite: Implications for photovoltaic performance,” Physical Review B vol. 83, pp.235311, 2011.
  • [11] M. Pathak, D. Tamang, M. Kandasamy, B. Chakraborty, C. S. Rout, “A comparative experimental and theoretical investigation on energy storage performance of CoSe2, NiSe2 and MnSe2 nanostructures,” Applied Materials Today vol.19, pp.100568, 2020.
  • [12] M. A. S. Adamson, P. Yox, T. Hernandez, F. Wang, and J. Vela, “Phase Evolution, Polymorphism, and Catalytic Activity of Nickel Dichalcogenide Nanocrystals,” Chemistry of Materials, vol. 34, pp.746−755, 2022.
  • [13] P. C. Sreeparvathy, and V. Kanchana “Giant thermopower in 'p' type OsX2 (X: S, Se, Te) for a wide temperature range: A first principles study,” Journal of Physics: Condensed Matter, vol. 30, no. 29, pp. 295501, 2018.
  • [14] C. Arrouvel, “Surfaces, Interfaces and Crystal Growth of Marcasite FeS2,” Materials Research, vol. 24 no. 1 pp. e20200383, 2021.
  • [15] X. Gonze, J. M. Beuken, R. Caracas, F. Detraux, M. Fuchs, G. M. Rignanese, L. Sindie, M. Verstrate, G. Zerah, F. Jollet, M. Torrent, A. Roy, M. Mikami, P. Ghosez, J. Y. Raty, and D. C. Allan, “First-principles computation of material properties: the ABINIT software Project”, Computational Materials Science, vol.25, pp.478-492, 2002.
  • [16] Fuchs, M. and Scheffler, M. “Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems using density-functional theory”, Computer Physics Communications, 119: 67-98, (1999).
  • [17] N. Troullier, and J. L. Martins, “Efficient pseudopotentials for plane-wave calculations,” Physical Review B, vol. 43, pp. 1993-2006, 1991.
  • [18] W. Khon, and L. J. Sham, “Self-Consistent Equations Including Exchange and Correlation Effects”, Physical Review, vol. 140, pp. A1133-A1138, 1965.
  • [19] M. C. Payne, M. P. Teter, D. C. Allan, T. A. Arias, and J. D. Joannopoulos, “Iterative minimization techniques for ab initio total-energy calculations: molecular dynamics and conjugate gradients”, Reviews of Modern Physics, vol. 64, pp.1045-1098, 1992.
  • [20] J. P. Perdew, K. Burke, and M. Ernzerhof, “Generalized Gradient Approximation Made Simple,” Physical Review Letters, vol. 77, pp. 3865-3868, 1996.
  • [21] J. H. Monkhorst, and J. D. Pack, “Special points for Brillouin-zone integrations”, Physical Review B, vol. 13, pp. 5188-5192, 1976.
  • [22] A. Jain*, S.P. Ong*, G. Hautier, W. Chen, W.D. Richards, S. Dacek, S. Cholia, D. Gunter, D. Skinner, G. Ceder, K.A. Persson (*=equal contributions), “The Materials Project: A materials genome approach to accelerating materials innovation,” APL Materials, vol. 1, no.1, pp. 011002, 2013.
  • [23] K. Momma, and F. Izumi, “VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data” Journal of Applied Crystallography, vol.44, pp.1272-1276, 2011.
  • [24] J. F. Nye, “Physical Properties of Crystals: Their Representation by Tensors and Matrices,” Oxford University Press, United States, Chapter 8, 1985.
  • [25] F. Mouhat, F.X. Coudert, “Necessary and sufficient elastic stability conditions in various crystal systems,” Physical Review B, vol. 90, pp. 224104, 2014.
  • [26] E. Kilit Dogan, and S. Erden Gulebaglan, “A computational estimation on structural, electronic, elastic, optic and dynamic properties of Li2TlA (A=Sb and Bi): First-principles calculations,” Materials Science in Semiconductor Processing, vol.138, pp.106302, 2022.
  • [27] F. Mouhat, F.X. Coudert, “Necessary and sufficient elastic stability conditions in various crystal systems,” Physical Review B, vol. 90, pp. 224104, 2014.
  • [28] E. Kilit Dogan, and S. Erden Gulebaglan, “A computational estimation on structural, electronic, elastic, optic and dynamic properties of Li2TlA (A=Sb and Bi): First-principles calculations,” Materials Science in Semiconductor Processing, vol.138, pp.106302, 2022.

Focusing on the Structural, Electronic, Optic and Elastic Behaviours of RhBiSe Compound by Ab-initio Calculations

Year 2022, , 13 - 21, 29.06.2022
https://doi.org/10.47897/bilmes.1077744

Abstract

Some physical features such as structural, electronic, optic and elastic of RhBiSe compound were investigated theoretically by Density Functional Theory within Generalized Gradient Approximation. The lattice parameter, total ground state energy, bond types and bond lengths were calculated in the structural features frame. The calculated lattice parameter is in good agreement with the literature. In order to investigate the electronic features of RhBiSe compound, the electronic band structure, density of states (DOS) and partial density of states (PDOS) graphs were plotted. Focusing on the electronic properties has shown that RhBiSe is a semiconductor with an indirect band gap. The density of states and partial density of states were also compatible with each other and electronic band structure of RhBiSe compound. In the optic features examination, the complex dielectric function, and the fundamental optic features obtained and it is noticed that RhBiSe is very convenient for the optical application areas such as optoelectronic devices. For the investigation of elastic features the elastic stiffness constants were computed, and afterwards the Bulk, Shear, Young Module, Poisson’s ratio, flexibility coefficient, Debye temperature and Zener anisotropy factor were calculated. It was also exhibited that RhBiSe is a fragile material. The calculations on elastic features also revealed that RhBiSe is a mechanically stable, elastically anisotropic material with a high thermoelectric conductivity property.

References

  • [1] N. N. Rosman, R. M. Yunus, L. J. Minggu, K. Arifin, M. N. I. Salehmin, M. A. Mohamed, and M. B. Kassim, “Photocatalytic properties of two-dimensional graphene and layered transition-metal dichalcogenides based photocatalyst for photoelectrochemical hydrogen generation: An Overview,” International Journal of Hydrogen Energy, vol. 43, pp. 18925-l8945, 2018.
  • [2] U. Caliskan , S. Kahraman and T. Koçyiğit , "Multi-Scale Modeling of Graphene/Polymer Nanocomposites-Molecular Interfacial Interactions", International Scientific and Vocational Studies Journal, vol. 5, no. 2, pp. 124-134, 2021.
  • [3] D. Monga, S. Sharma, N. P. Shetti, S. Basu, K. R.Reddy, and T. M. Aminabhavi, “Advances in transition metal dichalcogenide-based two-dimensional nanomaterials,” Materials Today Chemistry, vol.19, pp. 100399, 2021.
  • [4] L. Feng, R. A. B. Villaos, Z. Huang, C. HsiuHsu, and F. Chuang, “Layer-dependent band engineering of Pd dichalcogenides: a first-principles study,” New Journal of Physics, vol. 22, pp. 053010, 2020.
  • [5] F. Hulliger, and E. Mooser, “Semiconductivity in Pyrite, Marcasite and Arsenopyrite Phases,” Journal of Physics and Chemistry of Solids, vol. 26, pp. 429-433, 1965.
  • [6] T. B. E. Grønbech, K. Tolborg, H. Svendsen, J. Overgaard, Yu-Sheng Chen, and B. B. Iversen, “Chemical Bonding in Colossal Thermopower FeSb2,” Chemistry—A European Journal, vol. 26, pp. 8651 – 8662, 2020.
  • [7] I. Dodony, M. Posfai, and P. R. Buseck, “Structural relationship between pyrite and marcasite,” American Mineralogist, vol. 81, pp. 119-125, 1996.
  • [8] F. Hulliger, and E. Mooser, “The Bond Description of Semiconductors: Polycompounds,” Progress in Solid State Chemistry, vol. 2, pp. 330-377, 1965.
  • [9] L. Liu, D. Wang, S. Lakamsani, W. Huang, C. Price, and H. L. Zhuang1 “Dimension engineering of single-layer PtN2 with the Cairo tessellation,” Journal of Appied Physics, vol.125, pp.204302, 2019.
  • [10] R. Sun, M. K. Y. Chan, and G. Ceder, “First-principles electronic structure and relative stability of pyrite and marcasite: Implications for photovoltaic performance,” Physical Review B vol. 83, pp.235311, 2011.
  • [11] M. Pathak, D. Tamang, M. Kandasamy, B. Chakraborty, C. S. Rout, “A comparative experimental and theoretical investigation on energy storage performance of CoSe2, NiSe2 and MnSe2 nanostructures,” Applied Materials Today vol.19, pp.100568, 2020.
  • [12] M. A. S. Adamson, P. Yox, T. Hernandez, F. Wang, and J. Vela, “Phase Evolution, Polymorphism, and Catalytic Activity of Nickel Dichalcogenide Nanocrystals,” Chemistry of Materials, vol. 34, pp.746−755, 2022.
  • [13] P. C. Sreeparvathy, and V. Kanchana “Giant thermopower in 'p' type OsX2 (X: S, Se, Te) for a wide temperature range: A first principles study,” Journal of Physics: Condensed Matter, vol. 30, no. 29, pp. 295501, 2018.
  • [14] C. Arrouvel, “Surfaces, Interfaces and Crystal Growth of Marcasite FeS2,” Materials Research, vol. 24 no. 1 pp. e20200383, 2021.
  • [15] X. Gonze, J. M. Beuken, R. Caracas, F. Detraux, M. Fuchs, G. M. Rignanese, L. Sindie, M. Verstrate, G. Zerah, F. Jollet, M. Torrent, A. Roy, M. Mikami, P. Ghosez, J. Y. Raty, and D. C. Allan, “First-principles computation of material properties: the ABINIT software Project”, Computational Materials Science, vol.25, pp.478-492, 2002.
  • [16] Fuchs, M. and Scheffler, M. “Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems using density-functional theory”, Computer Physics Communications, 119: 67-98, (1999).
  • [17] N. Troullier, and J. L. Martins, “Efficient pseudopotentials for plane-wave calculations,” Physical Review B, vol. 43, pp. 1993-2006, 1991.
  • [18] W. Khon, and L. J. Sham, “Self-Consistent Equations Including Exchange and Correlation Effects”, Physical Review, vol. 140, pp. A1133-A1138, 1965.
  • [19] M. C. Payne, M. P. Teter, D. C. Allan, T. A. Arias, and J. D. Joannopoulos, “Iterative minimization techniques for ab initio total-energy calculations: molecular dynamics and conjugate gradients”, Reviews of Modern Physics, vol. 64, pp.1045-1098, 1992.
  • [20] J. P. Perdew, K. Burke, and M. Ernzerhof, “Generalized Gradient Approximation Made Simple,” Physical Review Letters, vol. 77, pp. 3865-3868, 1996.
  • [21] J. H. Monkhorst, and J. D. Pack, “Special points for Brillouin-zone integrations”, Physical Review B, vol. 13, pp. 5188-5192, 1976.
  • [22] A. Jain*, S.P. Ong*, G. Hautier, W. Chen, W.D. Richards, S. Dacek, S. Cholia, D. Gunter, D. Skinner, G. Ceder, K.A. Persson (*=equal contributions), “The Materials Project: A materials genome approach to accelerating materials innovation,” APL Materials, vol. 1, no.1, pp. 011002, 2013.
  • [23] K. Momma, and F. Izumi, “VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data” Journal of Applied Crystallography, vol.44, pp.1272-1276, 2011.
  • [24] J. F. Nye, “Physical Properties of Crystals: Their Representation by Tensors and Matrices,” Oxford University Press, United States, Chapter 8, 1985.
  • [25] F. Mouhat, F.X. Coudert, “Necessary and sufficient elastic stability conditions in various crystal systems,” Physical Review B, vol. 90, pp. 224104, 2014.
  • [26] E. Kilit Dogan, and S. Erden Gulebaglan, “A computational estimation on structural, electronic, elastic, optic and dynamic properties of Li2TlA (A=Sb and Bi): First-principles calculations,” Materials Science in Semiconductor Processing, vol.138, pp.106302, 2022.
  • [27] F. Mouhat, F.X. Coudert, “Necessary and sufficient elastic stability conditions in various crystal systems,” Physical Review B, vol. 90, pp. 224104, 2014.
  • [28] E. Kilit Dogan, and S. Erden Gulebaglan, “A computational estimation on structural, electronic, elastic, optic and dynamic properties of Li2TlA (A=Sb and Bi): First-principles calculations,” Materials Science in Semiconductor Processing, vol.138, pp.106302, 2022.
There are 28 citations in total.

Details

Primary Language English
Journal Section Articles
Authors

Nihat Aydın This is me 0000-0001-5580-6982

Emel Kilit Doğan 0000-0001-7609-7206

Publication Date June 29, 2022
Acceptance Date June 15, 2022
Published in Issue Year 2022

Cite

APA Aydın, N., & Kilit Doğan, E. (2022). Focusing on the Structural, Electronic, Optic and Elastic Behaviours of RhBiSe Compound by Ab initio Calculations. International Scientific and Vocational Studies Journal, 6(1), 13-21. https://doi.org/10.47897/bilmes.1077744
AMA Aydın N, Kilit Doğan E. Focusing on the Structural, Electronic, Optic and Elastic Behaviours of RhBiSe Compound by Ab initio Calculations. ISVOS. June 2022;6(1):13-21. doi:10.47897/bilmes.1077744
Chicago Aydın, Nihat, and Emel Kilit Doğan. “Focusing on the Structural, Electronic, Optic and Elastic Behaviours of RhBiSe Compound by Ab Initio Calculations”. International Scientific and Vocational Studies Journal 6, no. 1 (June 2022): 13-21. https://doi.org/10.47897/bilmes.1077744.
EndNote Aydın N, Kilit Doğan E (June 1, 2022) Focusing on the Structural, Electronic, Optic and Elastic Behaviours of RhBiSe Compound by Ab initio Calculations. International Scientific and Vocational Studies Journal 6 1 13–21.
IEEE N. Aydın and E. Kilit Doğan, “Focusing on the Structural, Electronic, Optic and Elastic Behaviours of RhBiSe Compound by Ab initio Calculations”, ISVOS, vol. 6, no. 1, pp. 13–21, 2022, doi: 10.47897/bilmes.1077744.
ISNAD Aydın, Nihat - Kilit Doğan, Emel. “Focusing on the Structural, Electronic, Optic and Elastic Behaviours of RhBiSe Compound by Ab Initio Calculations”. International Scientific and Vocational Studies Journal 6/1 (June 2022), 13-21. https://doi.org/10.47897/bilmes.1077744.
JAMA Aydın N, Kilit Doğan E. Focusing on the Structural, Electronic, Optic and Elastic Behaviours of RhBiSe Compound by Ab initio Calculations. ISVOS. 2022;6:13–21.
MLA Aydın, Nihat and Emel Kilit Doğan. “Focusing on the Structural, Electronic, Optic and Elastic Behaviours of RhBiSe Compound by Ab Initio Calculations”. International Scientific and Vocational Studies Journal, vol. 6, no. 1, 2022, pp. 13-21, doi:10.47897/bilmes.1077744.
Vancouver Aydın N, Kilit Doğan E. Focusing on the Structural, Electronic, Optic and Elastic Behaviours of RhBiSe Compound by Ab initio Calculations. ISVOS. 2022;6(1):13-21.


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