Abstract
The present work performs self-consistent ab initio full-potential linear muffin-tin orbital (FP-LMTO) method to study the structural and electronic properties of the ternary ZnxCd1-xSe alloy, based on density functional theory (DFT). In this approach, both the local density approximation (LDA) and the generalized gradient approximation (GGA) were used for the exchange-correlation potential calculation. The ground-state properties are determined for the bulk materials CdSe, ZnSe and their alloy in cubic phase. In particular, the lattice constant, bulk modulus, electronic band structures and effective mass. We mainly showed deviation of the lattice parameter and bulk modulus from Vegard’s law of our alloys. We also presented the microscopic origins of the gap bowing using the approach of Zunger et al. The results are compared with other theoretical calculations and experimental data and are in reasonable agreement.
Highlights
In recent years II-VI semiconductors have received much attention because of their technological potential applications, ranging from optoelectronic devices such as light emitting diodes [1,2], solar cells [3,4], displays [5,6], photovoltaic cells [7,8] to luminescence biological tags [9,10]
We presented the microscopic origins of the gap bowing using the approach of Zunger et al The results are compared with other theoretical calculations and experimental data and are in reasonable agreement
We have aimed to provide some additional information to the existing data on disorder effect of ZnxCd1−xSe mixed crystals using the full-potential linear muffin-tin orbital (FP-LMTO) method [25,26] to have an idea about their behaviors
Summary
In recent years II-VI semiconductors have received much attention because of their technological potential applications, ranging from optoelectronic devices such as light emitting diodes [1,2], solar cells [3,4], displays [5,6], photovoltaic cells [7,8] to luminescence biological tags [9,10]. Their mixed II-VI ternary semiconductors are used in optoelectronic devices ranging from blue to nearultraviolet spectral region [9,10,11]. Samarth et al [23] have studied the composition (x) dependence of the fundamental gap of ZnxCd1−xSe based on the reflection spectroscopy
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