Ab initio Studies of the Structural, Electronic and Mechanical Properties of Zn_1-xCr_xTe

Authors

  • A. A. Audu
    Department of Physics and Materials Science, Kwara State University, Malete, Kwara State, Nigeria
  • W. A. Yahya
    Department of Physics and Materials Science, Kwara State University, Malete, Kwara State, Nigeria
  • A. A. Abdulkareem
    Department of Physics and Materials Science, Kwara State University, Malete, Kwara State, Nigeria

Keywords:

Density Functional Theory , Electronic Properties , Mechanical Properties , ZnTe

Abstract

The structural, electronic, and mechanical properties of Zn_1-xCr_xTe alloys (for x = 0, 0.25, and 1) have been investigated using ab initio plane-wave ultrasoft pseudopotential calculations based on the density functional theory (DFT). The calculations have been carried out within the local density approximation (LDA), generalized gradient approximation (GGA), and Meta-GGA (TB09) exchange-correlation functionals as implemented in the Quantum Espresso suite of codes and Elk Full-Potential Linearized Augmented Plane-wave (FP-LAPW) codes. As it is well known that LDA and GGA underestimate experimental band gaps, we made attempts to improve on the calculated band gaps using Gaussian-Perdew-Burke-Ernzerhof (Gau-PBE), hybrid functionals, and TB09. We found that the use of TB09 gives the best estimation for the electronic band gap within $\approx1\%$ error. The calculated lattice constants are all in good agreement with the experimental results. The p-type doped ZnTe with chromium (Cr) atom was also investigated (50$\%$ Cr impurity added). The Zinc-blende (ZB) CrTe shows a magnetic property, and electronic structure calculations suggest that it may have applications in spintronics. A $1 \times 2 \times 2$ super-cell (25$\%$ Cr impurity added) was created to further study the effects of impurities on the electronic and mechanical properties of ZB ZnTe. The results show changes in the lattice parameters, electronic properties, and mechanical properties. The three materials satisfy the mechanical stability conditions, which suggests that they are all mechanically stable. They are also anisotropic. Moreover, ZnTe and $\mathrm{Zn}_{3}\mathrm{Cr}\mathrm{Te}_{4}$ are ductile while CrTe is brittle.

Dimensions

M.~Bilal, M.~Shafiq, I.~Ahmad & I.~Khan, "First principle studies of structural, elastic, electronic and optical properties of zn-chalcogenides under pressure", Journal of Semiconductors, 35: (2014) 07200.

P.~Gopal, M.~Fornari & M.~Nardelli, "``Improved predictions of the physical properties of zn and cd-based wide band-gap semiconductors: A validation of the acbno functional", Physical Review B, 91: (2015) 245202.

A.~Rachidi, E.~H. Atmani, N.~Fazouan & M.~Boujnah, "A study by ab-initio calculation of structural and electronic properties of semiconductor nanostructures based on ZnSe", Materials Sciences and Applications}, 7: (2016) 562--573.

S.~Ferahtia, S.~Saib & N.~Bouarissa, "Thermodynamic properties of ZnTe in zinc-blende and wurtzite phases", International Journal of Modern Physics B, 30: (2016).

K.~Imad & A.~Iftikhar, "``Theoretical studies of the band structure and optoelectronic properties of ZnO_xS_1 - X", International Journal of Quantum Chemistry, 133(9): (2013) 1285.

P.~F. Yuan & Z.~J. Ding, "Ab initio calculation of elastic properties of rock-salt and zinc-blende MgS under pressure", Physical Review B, 403(12) (2008).

R.~Khenata, A.~Bouhemadou, & M.~Sahnoun, "Electronic and optical properties of ZnS, ZnSe and ZnTe under pressure", Computional Material Science, (38): (2006) 29.

C.~W. J"{u}rgen~Hafner & G.~Ceder, "``Toward computational materials design:the impact of density functionaltheory on materials research", Physical Review C, 31: (2006).

G.~Kresse & D.~Joubert, "From ultrasoft pseudopotentials to the projector augmented wave method", Physical Review B, 59(3): (1999) 1758–1775.

K.~Dewhurst & S.~Sharma, "``Development of the elk lapw code", Max Planck Institute of Microstructure Physics, (2011).

W.~Kohn & L.~J. Sham, "Self-consistent equations including exchange and correlation effects", Physical Review, 140: (1965) A1133-A1138.

Vanderbilt & David, "Soft self-consistent pseudopotentials in a generalized eigenvalue formalism", Physical Review B, 41: (1990) 7892-7895.

J.~P. Perdew, K.~Burke & M.~Ernzerhof, "Generalized gradient approximation made simple", Physical Review Letters, 77: (1996) 3865-3868.

Z.~Yingkai & Y.~Weitao, "Comment on ``generalized gradient approximation made simple", Physical Review Letters, 80: (1998) 890.

F.~Tran & P.~Blah, "``Accurate band gaps of semiconductors and insulators with a semilocal exchange-correlation potential", Physical Review Lettered, 102: (2009) 226401.

H.~Jiang, "``Band gaps from the tran-blaha modified becke-johnson approach: A systematic investigation", Journal of Chemical Physics, 138: (2013) 134115.

H.~Monkhorst & J.~Pack, "Special points for brillouin-zone integrations", Physical Review B, 13: (1976) 5188.

A.~Guillermet, "Thermodynamic properties of the generalized murnaghan equation of state of solids", "International Journal of Thermophysics, 16(4) (1995).

P.~Ravindran, L.~Fast, P.~A. Korzhavyi, B.~Johansson & J.~Wills, "Density functional theory for calculation of elastic properties of orthorhombic crystals: Application to tisi2", Journal of Applied Physics, 84: (1998) 4891.

O.~M. Landolt-Börnstein New~Series, Eds. K.-H.~Hellwege, "Numerical Data and Functional Relationships in Science and Technology", Volume 22a. Springer-Verlag, 3rd edition, (1982).

R.~Franco, P.~Mori-Sánchez & J.~M. Recio, "``Theoretical compressibilities of high-pressure ZnTe polymorphs", Physical Review B, 68 (2003).

H.~Cheng, Y.~C. Li, G.~Li, & X.~D. Li, "Structural phase transitions of ZnTe under high pressure using experiments and calculations", Chinese Physics Letters, 33(9) (2016).

M.~Z. Huang & W.~Y. Ching, "Calculation of optical excitations in cubic semiconductors", Physical Review B, 47: (1993) 9446.

R.~Gangadharan, V.~Jayalakshmi, J.~Kalaiselvi, S.~Mohan, R.~Murugan & B.~Palanivel, "``Electronic and structural properties of zinc chalcogenides ZnX X = S, Se, Te", Journal of Alloys and Compounds, 22 (2003).

C.~Soykan, S.~Ozdemir & T.~Cagin, "Structural and mechanical properties of ZnTe in the zincblende phase", International Scientific Journal, 46 (2010).

J.~G. Lee, "Computational materials science: An introduction", CRC Press, 2nd edition, (2016).

Heyd, J.~E. Peralta, G.~E. Scuseria & R.~L. Martin, "``Energy band gaps and lattice parameters evaluated with the heyd-scuseria-er, zerhof screened hybrid functional", Journal of Chemical Physics, 123: (2005) 174101.

X.~Chen, A.~Muntz, X.~H. J.~Hu & J.~Zinck, "First principles studies of band offsets at heterojunctions and of surface reconstruction using gaussian dual-space density functional theory", Journal of Vacince Science and Technology B, 13: (1995).

B.~H. Lee, "Pressure dependence of the second ‐order elastic constants of ZnTe and ZnSe", Journal of Applied Physics, 41(7): (1970) 2988-2990.

T.~Jia-Jin, J.~Guang-Fu, C.~Xiang-Rong & G.~Qing-Quan, "Phase transition and phonon spectrum of zinc-blende structure ZnX (X = S, Se,Te)", Commununication Theory Physics, 53: (2010) 1160-1166.

W.~Martienssen, "Numerical data, Volume 22a Springer handbook of condensed matter and materials data, H. Warlimont (Ed.)", Springer, Berlin, 3rd edition, (2005).

P.~Mao, B.~Yu, Z.~Liu, F.~Wang, & Y.~Ju, "First-principles investigation on mechanical, electronic, and thermodynamic properties of Mg2Sr under high pressure", Journal of Applied Physics, 117: (2015).

Published

2021-03-23

How to Cite

Ab initio Studies of the Structural, Electronic and Mechanical Properties of Zn_1-xCr_xTe. (2021). Physics Memoir - Journal of Theoretical & Applied Physics, 3(1), 38-47. https://physicsmemoir.org.ng/index.php/pmjtap/article/view/96

Issue

Vol. 3 No. 1 (2021): Volume 3, Issue 1, March 2021

Section

Material Science, Photonics & Solid State Physics
Copyright & Licensing

How to Cite

Ab initio Studies of the Structural, Electronic and Mechanical Properties of Zn_1-xCr_xTe. (2021). Physics Memoir - Journal of Theoretical & Applied Physics, 3(1), 38-47. https://physicsmemoir.org.ng/index.php/pmjtap/article/view/96