Relativistic effects on the electronic and optical characteristics of Cd 1-x Hg x Te alloys-based solar cell materials

A. Laref, M. Alsagri, S. Laref, J. T. Yang, Y. C. Xiong, Shakeel Ahmad Khandy

Research output: Contribution to journalArticlepeer-review

6 Scopus citations


The relativistic effects and compositional dependence on the electronic and optical properties of Cd1-xHgxTe alloys are reported by employing ab-initio self-consistent calculations based on full potential linear augmented plane-wave method (FP-LAPW) within the generalized gradient approximation (GGA). The electronic and optical characteristics are explored using the GGA combined with the modified Becke–Johnson (mBJ) potential, and spin-orbit coupling (SOC) is also incorporated. The mBJ-GGA + SOC scheme reveals the ability to alter the energy gap for Cd1-xHgxTe alloys by manipulating the Hg composition. The alloy undergoes a change from semimetal to semiconducting behavior. An accurate knowledge of the electronic band parameters is crucial in these mixed ternary alloys. For Hg-rich content of 75%, a band gap was found at around 0.15 eV. The direct energy band gap and significant absorption between the infrared and ultraviolet spans would suggest prominent optical activity in these promising systems.
Original languageEnglish (US)
Pages (from-to)368-377
Number of pages10
JournalJournal of Physics and Chemistry of Solids
StatePublished - Feb 11 2019
Externally publishedYes

Bibliographical note

KAUST Repository Item: Exported on 2022-06-09
Acknowledgements: This research project was supported by a grant from the “Research Center of the Female Scientific and Medical Colleges” Deanship of Scientific Research, King Saud University. For computer time, this research used the resources of the Supercomputing Laboratory at King Abdullah University of Science & Technology (KAUST) in Thuwal, Saudi Arabia.
This publication acknowledges KAUST support, but has no KAUST affiliated authors.

ASJC Scopus subject areas

  • Materials Science(all)
  • Chemistry(all)
  • Condensed Matter Physics


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