Abstract
MnS is a semiconductor material that can be used in solar cell coatings as window/buffer material and in many other applications. The present contribution deals with the optical properties of MnS in the zinc-blende structure using ab initio calculations within the generalized gradient approximation. Features such as dielectric function, refractive index, reflectivity, optical absorption, conductivity, and electron loss function spectra have been reported and their pressure dependence has been examined and discussed. The information gathered from the present study can be useful for photovoltaic applications.
Similar content being viewed by others
References
Spaldin, N.A.: Magnetic Materials: Fundamentals and Applications, 2nd edn. Cambridge University Press, Cambridge (2011). and references therein
Kavci, O., Cabuk, S.: First principles study of structural stability, elastic and dynamical properties of MnS. Comput. Mater. Sci. 95, 99–105 (2014)
Zhou, W., Wu, S., Li, S.: Relative stability, electronic structure, and magnetism of MnSe in rocksalt and zinc-blende structures. J. Magn. Magn. Mater. 395, 166–172 (2015)
Khaldi, A., Ghodbane, H., Bouarissa, N., Daoud, S., Rouabah, Z., Tabourot, L.: Zinc-blende MnTe under pressure: Structural, mechanical, and optical properties from ab initio calculation. J. Supercond. Nov. Magn. 30, 1533–1538 (2017)
Zhang, X.V., Martin, S.T., Friend, C.M., Schoonen, M.A.A., Holland, H.D.: Mineral-assisted pathways in prebiotic synthesis: photoelectrochemical reduction of carbon (+ IV) by manganese sulfide. J. Am. Chem. Soc. 126, 11247–11253 (2004)
Lee, S.M., Lee, J.-K., Kang, Y.C.: Electrochemical properties of hollow-structured MnS-carbon nanocomposite powders prepared by a one-pot spray pyrolysis process. Chem. Asian J. 9, 590–595 (2014)
Ha, D.-H., Ly, T., Caron, J.M., Zhang, H., Fritz, K.E., Robinson, R.D.: A general method for high-performance Li-ion battery electrodes from colloidal nanoparticles without the introduction of binders or conductive-carbon additives: The cases of MnS, Cu2−x S, and Ge. ACS Appl. Mater. Interfaces. 7, 25053–25060 (2015)
Tang, Y., Chen, T., Yu, S.: Morphology controlled synthesis of monodispersed manganese sulfide nanocrystals and their primary application in supercapacitors with high performances. Chem. Commun. 51, 9018–9021 (2015)
Chen, T., Tang, Y., Qiao, Y., Liu, Z., Guo, W., Song, J., Mu, S., Yu, S., Zhao, Y., Gao, F.: All-solid-state high performance asymmetric supercapacitors based on novel MnS nanocrystal and activated carbon materials. Sci. Rep. 6, 23289 (2016)
Holzapfel, W.B.: Physics of solids under strong compression. Rep. Prog. Phys. 59, 29–90 (1996). and references therein
Badding, J.V.: High-pressure synthesis, characterization, and tuning of solid state materials. Annu. Rev. Mater. Sci. 28, 631–658 (1998). and reference therein
Bouarissa, N.: the effect of hydrostatic pressure on the electronic and optical properties of InP. Solide-state Electron. 44, 2193–2198 (2000)
Benmakhlouf, F., Bouarissa, N.: Pressure dependence of opto-electronic properties in ZnS x Se1−x . Intern. J. Mod. Phys. B 20, 4807–4820 (2006)
Liu, Z.X., Goñi, A.R., Syassen, K., Siegle, H., Thomsen, C., Schöttker, B., As, D.J., Schikora, D.: Pressure and temperature effects on optical transitions in cubic GaN. J. Appl. Phys. 86, 929–934 (1999)
Saib, S., Bouarissa, N., Rodríguez-Hernández, P., Muñoz, A.: First-principles study of high-pressure phonon dispersions of wurtzite, zinc-blende, and rocksalt AlN. J. App. Phys. 103, 013506–1-013506-8 (2008)
Clark, S.J., Segall, M.D., Pickard, C.J., Hasnip, P.J., Probert, M.I.J., Refson, K., Payne, M.C.: First principles methods using CASTEP. Z. Krist. 220, 567–570 (2005)
Vanderbilt, D.: Soft self-consistent pseudopotentials in a generalized eigenvalue formalism. Phys. Rev. B 41, 7892–7895 (1990)
Perdew, J.P., Burke, K., Ernzerhof, M.: Generalized gradient approximation made simple. Phys. Rev. Lett. 77, 3865–3868 (1996)
Monkhorst, H.J., Pack, J.D.: Special points for Brillouin-zone integrations. Phys. Rev. B13, 5188–5192 (1976)
Fischer, T.H., Almlöf, J.: General methods for geometry and wave function optimization. J. Phys. Chem. 96, 9768–9774 (1992)
Khan, M.A., Bouarissa, N.: Optical and energy-loss spectra of ZnS from ab initio molecular dynamics simulation: temperature effect. Optik 124, 5095–5098 (2013)
Ozaki, S., Adachi, S.: Optical constants of ZnSxSe1−x ternary alloys. J. Appl. Phys. 75, 7470–7475 (1994)
Suzuki, K.I., Adachi, S.: Optical constants of CdxZn 1−x Se ternary alloys. J. Appl. Phys. 83, 1018–1022 (1998)
Bouarissa, N.: Energy gaps and refractive indices of AlxGa1−x As. Mater. Chem Phys. 72, 387–394 (2001)
Ravindra, N.M., Ganapathy, P., Choi, J.: Energy gap-refractive index relations in semiconductors—an overview. Infrared Phys. Technol. 50, 21–29 (2007)
Yu, P.Y., Cardona, M.: Fundamentals of Semiconductors, Physics and Materials Properties. Spinger-Verlag, Berlin (1996)
Gueddim, A., Zerroug, S., Bouarissa, N.: Optical characteristics of ZnTe1−x O x alloys from first-principles calculations. J. Lumin. 135, 243–247 (2013)
Bouarissa, N., Gueddim, A., Siddiqui, S.A., Boucenna, M., Al-Hajry, A.: First-principles study of dielectric properties and optical conductivity of Cd1−x Mn x Te. Superlatt. Microstruct. 72, 319–324 (2014)
Author information
Authors and Affiliations
Corresponding author
Rights and permissions
About this article
Cite this article
Khaldi, A., Bouarissa, N. & Tabourot, L. First-Principles Study of Pressure Dependence of Optical Spectra of MnS. J Supercond Nov Magn 31, 1643–1647 (2018). https://doi.org/10.1007/s10948-017-4377-x
Received:
Accepted:
Published:
Issue Date:
DOI: https://doi.org/10.1007/s10948-017-4377-x