Abstract
The projector-augmented plane wave potentials method under the density functional theory (DFT ) was used to calcu-late the electronic structure of perfect and native point defective β-FeSi2 crystal. The calculated band structure shows that the band gap of perfect crystal is about 0.74eV, which is a little smaller than the experimental of about 0.9eV. The density of states results predicts that β-FeSi2 with Fe vacancies behaves n-type, and that with Si vacancies will shows p-type, which is in accordant with the experimental results.
Highlights
In recent years there has been an increasing effort in the development of new silicon based optoelectronic materials due to their possible implementation in integrated opto- and micro-electronic devices
Due to its luminescent properties corresponding to a direct band gap of about 0.875eV and strong optical absorption ( α=105cm-1), β-FeSi2 is an attractive silicon based optoelectronic materials expected for use in optoelectronic device applications such as infrared detectors or light emitters integrated in silicon technology [1,2,3]
Our calculations are performed based on the density functional theory (DFT) within the generalized gradient approximation implemented in the VIENNA AB INITIO
Summary
In recent years there has been an increasing effort in the development of new silicon based optoelectronic materials due to their possible implementation in integrated opto- and micro-electronic devices. Due to its luminescent properties corresponding to a direct band gap of about 0.875eV and strong optical absorption ( α=105cm-1), β-FeSi2 is an attractive silicon based optoelectronic materials expected for use in optoelectronic device applications such as infrared detectors or light emitters integrated in silicon technology [1,2,3]. More over high abundance of its non-toxic constituents Fe and Si. More over high abundance of its non-toxic constituents Fe and Si This opens new fields of applications, namely, high efficient solar cells, photo-detectors, and thermoelectric devices. The quality of a good thermoelectric material is usually characterized by the dimensionless figure of merit ZT [4], which is defined as
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