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First-Principles Calculations of Structural, Electronic, Optical, and Thermodynamic Properties of CdS, CdTe and Their Ternary Alloys CdS_{1-x}Te_{x} (0.0 ≤ x ≤1.0)

100%

Ameri M., Mesbah S., Al-Douri Y., Bouhafs B., Varshney D., Ameri I.

Acta Physica Polonica A

2014

vol. 125

issue 5

1110-1117

Using first-principle method, we investigate the structural, electronic, optical, and thermodynamic properties of the CdS_{1-x}Te_x semiconductor alloys using generalized gradient approximation for the exchange-correlation potential calculation. The ground state properties are determined for the bulk materials (CdS and CdTe) in cubic phase. Quantities such as the lattice constants and bulk modulus of interest are calculated. Detailed comparisons are made with published experimental and theoretical data and show generally good agreement. The calculated lattice constants scale linearly with composition (Vegard's law). The microscopic origins of the bowing parameter were explained using the contributions from volume deformation, charge transfer and structural relaxation approach. The refractive index and optical dielectric constant for the alloys of interest were calculated by using different models. In addition, the thermodynamic stability of the alloys was investigated by calculating the critical temperatures of alloys.

Realization of p-Type Conductivity in ZnO via Potassium Doping

100%

Bousmaha M., Bezzerrouk M., Baghdad R., Chebbah K., Kharroubi B., Bouhafs B.

Acta Physica Polonica A

2016

vol. 129

issue 6

1155-1158

Our work focuses on the study of the electronic structure of undoped and K-doped ZnO using density functional theory as implemented in the Wien2k package. Generalized gradient approximation and GGA plus Tran-Blaha-modified Becke-Johnson (TB-mBJ) were used to calculate the exchange-correlation energy. From the electronic properties, ZnO has a direct band gap in (Γ-Γ) direction with a value of 0.76 eV within GGA and 2.63 eV within GGA + TB-mBJ. For the K-doped ZnO (12.5%) the gap was found to be 1.15 eV within GGA and 3.28 eV within GGA + TB-mBJ, we have observed that an emersion of a new narrow band exists in the valence band which is mainly caused by K 3p states with a little Zn 4s and Zn 3d effect.

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2 Acta Physica Polonica A

1 2016

1 2014

2 Bouhafs B.

1 Al-Douri Y.

1 Ameri I.

1 Ameri M.

1 Baghdad R.

1 Bezzerrouk M.

1 Bousmaha M.

1 Chebbah K.

1 Kharroubi B.

1 Mesbah S.

1 Varshney D.

Search results

First-Principles Calculations of Structural, Electronic, Optical, and Thermodynamic Properties of CdS, CdTe and Their Ternary Alloys CdS_{1-x}Te_{x} (0.0 ≤ x ≤1.0)

Realization of p-Type Conductivity in ZnO via Potassium Doping