Resumo

BENCHIKH, K.; BENCHEHIMA, M.; ABID, H.  e  CHAOUCHE, A. C.. Prediction of electronic and optical properties for Zn_1−x Cd_x Se_y Te_1−y quaternary alloys: First-principles study. Rev. mex. fis. [online]. 2021, vol.67, n.4, e041001.  Epub 14-Mar-2022. ISSN 0035-001X.  https://doi.org/10.31349/revmexfis.67.041001.

In the present work, the density functional theory (DFT) was performed for the investigation of the structural, electronic, and optical properties of the Zn 1−x Cd x Se y Te 1−y quaternary alloys using the full potential linearized augmented plane wave (FP-LAPW) method. For the calculations of the structural properties, we have used the Perdew-Burke-Ernzerhof generalized gradient approximation (GGA-PBEsol). On the other hand, the electronic properties have been computed within the local density approximation (LDA) in addition to the Tran-Blaha modified Becke-Johnson (TB-mBJ) approach. Our results indicate that the lattice constant, as well as the bulk modulus and the energy gap for the Zn 1−x Cd x Se y Te 1−y quaternary show almost linear variations on the concentration x (0.125 ≤ x ≤ 0.875). In addition, the simulated band structures for the Zn 1−x Cd x Se y Te 1−y quaternary exhibit a direct-gap for all concentrations. Moreover, low bowing parameters are observed. Also, some interesting optical properties such as dielectric constant, refractive index, extinction coefficient, absorption coefficient, and reflectivity have been calculated by using the TB-mBJ method. The results of our computations show that the Zn 1−x Cd x Se y Te 1−y quaternary alloy is a promising candidate for optoelectronic applications.

Palavras-chave : Quaternary alloys; optical properties; density functional theory; TB-mBJ.

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