First-principle calculations of the structural, electronic, thermodynamic and thermal properties of ZnS x Se1−x ternary alloys

Abstract

First-principle calculations were performed to study the structural, electronic, thermodynamic and thermal properties of ZnS x Se 1−x ternary alloys using the full potential-linearized augmented plane wave method (FP-LAPW) within the density functional theory (DFT). In this approach the Wu-Cohen generalized gradient approximation (WC-GGA) and Perdew-Wang local density approximation (LDA) were used for the exchangecorrelation potential. For band structure calculations, in addition to WC-GGA approximation, both Engel-Vosko (EV-GGA) generalized gradient approximation and recently proposed modified Becke-Johnson (mBJ) potential approximation have been used. Our investigation on the effect of composition on lattice constant, bulk modulus and band gap for ternary alloys shows a linear dependence on alloy composition with a small deviation. The microscopic origins of the gap bowing were explained using the approach of Zunger and co-workers. Besides, a regular-solution model was used to investigate the thermodynamic stability of the alloys which mainly indicates a phase miscibility gap. Finally, the quasi-harmonic Debye model was applied to see how the thermal properties vary with temperature at different pressures.

First-principles study of solid solution strengthening in Mg–X (X=Al, Er) alloys

“…CASTEP implements the plane-wave pseudo-potential (PWP) [13] in this work and we performed energy minimization using the Broyden-Fletcher-Goldfarb-Shanno (BFGS) method [14,15]. The generalized gradient approximation of Perdew-Burke-Ernzerhof (GGA-PBE) was adopted to describe the exchange-correlation interactions [16]. An ultrasoft pseudo-potential presented in reciprocal space was used for all elements in the calculation [17].…”

Investigation of the Substituting Effect of Se on the Physical Properties and Performances of Cd〖Se〗_x 〖Te〗_(1-x)and Zn〖Se〗_x 〖Te〗_(1-x) Materials for Semiconductor Radiation Detectors

“…The investigated materials alloys were modelled in the zinc blende structure at various concentration x = 0, 0.25, 0.5, 0.75 and 1 with ordered structures using the construction of the eight-atoms supercell used by Agrawal et al [31]. Several researchers have adopted this method to determine various properties of alloys [32][33][34]. As a prototype, the atomic positions of CdSe x Te 1−x are displayed in Table I.…”

Electronic and optical properties of ternary alloys ZnxCd1−xS, ZnxCd1−xSe, ZnSxSe1−x, MgxZn1−xSe

“…Different theoretical methods have been used for the calculation of the properties of these alloys. The full potential linear augmented plane wave method (FP-LAPW) within the density functional theory (DFT) has been used to study the structural, electronic, thermodynamic and thermal properties of ZnSSe ternary alloys [8]. Ab initio pseudopotential calculations have been performed to study the structural properties of compounds based on elements such as Mg and Zn and the stability of MgSe-ZnSe ordered superlattices [9].…”