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Predictive study of structural, electronic and optical properties of the ternary alloys BaO1-xSex (x=0.25, 0.50 and 0.75).

bouhafs khalfallah, F.Z. Driss Khodja, N. Marbouh, Y. Saidi

Abstract


In this work, we have studied the structural, electronic and the optical properties of new ternary alloys BaO1-xSex (x=0.25, 0.50 and 0.75) using the full-potential linearized augmented wave plane method as implemented in the WIEN2k code. The revised Perdew–Burke– Ernzerhof generalized gradient approximation (GGA-PBEsol) was used to calculate the structural parameters such as the lattice parameter a (Å) and the bulk modulus B (GPa). The modified Becke–Johnson (mBJ) approach was used to calculate both of electronic and optical properties, because of his efficiency in term of band gap energy. A proportional relation is observed between the lattice parameter a and the composition x of Selenium Se. by doping BaO with Se atoms, the compound kept it direct nature of the gap. In other hand the new ternary compounds BaO1-xSex (x=0.25, 0.50 and 0.75) present a good absorption in the range of [6.19 to 7.08] eV. Keywords: structural properties, electronic properties, dielectric function, absorption, TB-mBJ

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Lakhdari, Habiba, et al. "Investigation of the substituting effect of chromium on the electronic structures and the half-metallic ferromagnetic properties of BaO." Journal of Superconductivity and Novel Magnetism 32.6 (2019): 1781-1790.

Heng, Kok Liang, Soo Jin Chua, and Ping Wu. "Prediction of semiconductor material properties by the properties of their constituent chemical elements." Chemistry of materials 12.6 (2000): 1648-1653.

Langjahr, Petra A., et al. "Epitaxial growth and structure of highly mismatched oxides with rock-salt structure on MgO." Journal of crystal growth 256.1-2 (2003): 162-173.

Sabadel, J. C., et al. "Structural and nonlinear optical characterizations of tellurium oxide-based glasses: TeO2–BaO–TiO2." Journal of Solid State Chemistry 132.2 (1997): 411-419.

Khalfallah, Bouhafs, et al. "A first-principles study of the structural, elastic, electronic, vibrational, and optical properties of BaSe 1− x Te x." Journal of Computational Electronics 17.4 (2018): 1478-1491.

Jain, Arvind, et al. "High-Pressure Structural Phase-Transition in BaSe1-xSx Compounds."

Hohenberg, Pierre, and Walter Kohn. "Inhomogeneous electron gas." Physical review 136.3B (1964): B864.

Blaha, Peter, et al. "wien2k." An augmented plane wave+ local orbitals program for calculating crystal properties (2001).

Perdew, John P., et al. "Restoring the density-gradient expansion for exchange in solids and surfaces." Physical review letters 100.13 (2008): 136406.

Perdew, John P., et al. "Restoring the density-gradient expansion for exchange in solids and surfaces." Physical review letters 100.13 (2008): 136406.

Tran, Fabien, and Peter Blaha. "Accurate band gaps of semiconductors and insulators with a semilocal exchange-correlation potential." Physical review letters 102.22 (2009): 226401.

Liu, Lin‐gun, and William A. Bassett. "Effect of pressure on the crystal structure and the lattice parameters of BaO." Journal of Geophysical Research 77.26 (1972): 4934-4937.

Grzybowski, T. A., and A. L. Ruoff. "High-pressure phase transition in BaSe." Physical Review B 27.10 (1983): 6502.

De La Pierre, Marco, et al. "Performance of six functionals (LDA, PBE, PBESOL, B3LYP, PBE0, and WC1LYP) in the simulation of vibrational and dielectric properties of crystalline compounds. The case of forsterite Mg2SiO4." Journal of computational chemistry 32.9 (2011): 1775-1784.

Nejatipour, Hajar, and Mehrdad Dadsetani. "Excitonic effects in the optical properties of alkaline earth chalcogenides from first-principles calculations." Physica Scripta 90.8 (2015): 085802.

Cinthia, A. Jemmy, et al. "Structural, electronic and mechanical properties of alkaline earth metal oxides MO (M= Be, Mg, Ca, Sr, Ba)." Journal of Physics and Chemistry of Solids 79 (2015): 23-42.

Santana, Juan A., et al. "Cohesive energy and structural parameters of binary oxides of groups IIA and IIIB from diffusion quantum Monte Carlo." The Journal of chemical physics 144.17 (2016): 174707.

Kaneko, Yoshio, Koichi Morimoto, and Takao Koda. "Optical properties of alkaline-earth chalcogenides. I. Single crystal growth and infrared reflection spectra due to optical phonons." Journal of the Physical Society of Japan 51.7 (1982): 2247-2254.

PARK, KWANG‐OH, and J. M. Sivertsen. "Temperature dependence of the bulk modulus of BaO single crystals." Journal of the American Ceramic Society 60.11‐12 (1977): 537-538.

Liu, Lin‐gun, and William A. Bassett. "Effect of pressure on the crystal structure and the lattice parameters of BaO." Journal of Geophysical Research 77.26 (1972): 4934-4937.

Grzybowski, T. A., and A. L. Ruoff. "High-pressure phase transition in BaSe." Physical Review B 27.10 (1983): 6502.

Potzel, Oliver, and Gerhard Taubmann. "The pressure induced B1–B2 phase transition of alkaline halides and alkaline earth chalcogenides. A first principles investigation." Journal of Solid State Chemistry 184.5 (2011): 1079-1084.

Feng, Zhenbao, et al. "Electronic structure calculations for BaSxSe1− x alloys." Physica B: Condensed Matter 404.16 (2009): 2107-2110.

Gökoğlu, Gökhan. "First principles study of barium chalcogenides." Journal of Physics and Chemistry of Solids 69.11 (2008): 2924-2927..

Benamrani, A., K. Kassali, and Kh Bouamama. "Pseudopotential study of barium chalcogenides under hydrostatic pressure." High Pressure Research 30.1 (2010): 207-218.

Drablia, S., et al. "Ab initio calculations of the structural, electronic, thermodynamic and thermal properties of BaSe1− x Te x alloys." Physica Scripta 92.10 (2017): 105701.

Lin, G. Q., Hao Gong, and Ping Wu. "Electronic properties of barium chalcogenides from first-principles calculations: Tailoring wide-band-gap II-VI semiconductors." Physical Review B 71.8 (2005): 085203.

AL Ruoff, TA Grzybowski, in: S. Minomura (Ed.), Solid State Physics under Pressure, Terra Scientific, Tokyo, 1985

GA Saum and EB Hensley 1959 Phys. Rev. 113 1019

Zollweg, R. J. "Optical absorption and photoemission of barium and strontium oxides, sulfides, selenides, and tellurides." Physical Review 111.1 (1958): 113.

Drablia, S., et al. "Electronic and optical properties of BaO, BaS, BaSe, BaTe and BaPo compounds under hydrostatic pressure." Modern Physics Letters B 23.26 (2009): 3065-3079.

Lin, G. Q., Hao Gong, and Ping Wu. "Electronic properties of barium chalcogenides from first-principles calculations: Tailoring wide-band-gap II-VI semiconductors." Physical Review B 71.8 (2005): 085203.

Lv, Tieyu, Deyan Chen, and Meichun Huang. "Quasiparticle band structures of BaO and BaS." (2006): 086103.

Drablia, S., et al. "Ab initio calculations of the structural, electronic, thermodynamic and thermal properties of BaSe1− x Te x alloys." Physica Scripta 92.10 (2017): 105701.

Ali, Roshan, et al. "The structural, electronic and optical response of IIA–VIA compounds through the modified Becke–Johnson potential." Physica B: Condensed Matter 410 (2013): 93-98.


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