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Semiconductors

, Volume 53, Issue 12, pp 1584–1592 | Cite as

First-Principles Investigation of Electronic Properties of GaAsxSb1 –x Ternary Alloys

  • A. K. Singh
  • Devesh Chandra
  • Sandhya Kattayat
  • Shalendra Kumar
  • P. A. AlviEmail author
  • Amit Rathi
ELECTRONIC PROPERTIES OF SEMICONDUCTORS
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Abstract

Compositional variations in GaAs based ternary alloys have exhibited wide range alterations in electronic properties. In the present paper, first-principles study of GaAsxSb1 – x ternary alloys have been presented and discussed. Density functional theory (DFT) computation based on the full-potential (linearized) augmented plane-wave (FP-LAPW) method has been utilized to calculate the Density of States (DOS) and the band structure of ternary alloys GaAsxSb1 – x (x = 0, 0.25, 0.50, 0.75, 1). The calculations were performed using the exchange-correlation energy functional from Perdew, Burke, and Ernzerhof, a generalized-gradient approximation (GGAPBE) and Becke-Johnson exchange potential with local-density approximation (BJLDA) available within the framework of WIEN2k code. As compared to PBE, the results obtained from BJLDA are in close agreement with other experimental works. The DOS results show a reduction in bandgap as the Sb fraction is increased in GaAsxSb1 – x ternary alloys. The bandgap obtained by PBE and BJLDA are found to deviate from Vegard’s law, i.e., it doesn’t vary linearly with composition. However, the bandgap obtained by BJLD is found to closely match Vegard’s law when the bowing parameter is considered.

Keywords:

GaAsSb ternary DOS LAPW PBE Becke-Johnson potential 
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Notes

ACKNOWLEDGMENTS

Authors are thankful to Prof. Karlheinz Schwarz and Dr. Peter Blaha (TU Wien, Getreidemarkt 9/165TC, A-1060 Vienna, AUSTRIA) for the WIEN2k software package. Amit Rathi and A.K. Singh acknowledge the financial support from Manipal University Jaipur, Jaipur 303007, Rajasthan, India under Project Seed Grant: MUJ/REGR/1467/13. P.A. Alvi is also grateful to “Banasthali Centre for Research and Education in Basic Sciences” under CURIE programme supported by the DST, Government of India, New Delhi.

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© Pleiades Publishing, Ltd. 2019

Authors and Affiliations

  • A. K. Singh
    • 1
  • Devesh Chandra
    • 1
  • Sandhya Kattayat
    • 2
  • Shalendra Kumar
    • 3
  • P. A. Alvi
    • 4
    Email author
  • Amit Rathi
    • 1
  1. 1.School of Electrical, Electronics and Communication Engineering, Manipal University JaipurRajasthanIndia
  2. 2.Higher Colleges of TechnologyAbu DhabiUnited Arab Emirates
  3. 3.Electronic Materials and Nanomagnetism Lab, Department of Applied Physics, Amity School of Applied Sciences, Amity University HaryanaGurgaonIndia
  4. 4.Department of Physics, Banasthali VidyapithRajasthanIndia

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