Realistic tight-binding model for the electronic structure of II-VI semiconductors

Sameer Sapra, N. Shanthi, and D. D. Sarma
Phys. Rev. B 66, 205202 – Published 18 November 2002
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Abstract

We analyze the electronic structure of group II-VI semiconductors obtained within linearized muffin-tin-orbital approach in order to arrive at a realistic and minimal tight-binding model, parametrized to provide an accurate description of both valence and conduction bands. It is shown that a nearest-neighbor sp3d5 model is fairly sufficient to describe the electronic structure of these systems over a wide energy range, obviating the use of any fictitious s* orbital. The obtained hopping parameters obey the universal scaling law proposed by Harrison, ensuring transferability to other systems. Furthermore, we show that certain subtle features in the bonding of these compounds require the inclusion of anion-anion interactions in addition to the nearest-neighbor cation-anion interactions.

  • Received 27 June 2002

DOI:https://doi.org/10.1103/PhysRevB.66.205202

©2002 American Physical Society

Authors & Affiliations

Sameer Sapra, N. Shanthi, and D. D. Sarma*

  • Solid State and Structural Chemistry Unit, Indian Institute of Science, Bangalore 560012, India

  • *Also at Jawaharlal Nehru Center for Advanced Scientific Research; Electronic mail address: sarma@sscu.iisc.ernet.in

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Issue

Vol. 66, Iss. 20 — 15 November 2002

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