Temperature dependence of band gaps in semiconductors: Electron-phonon interaction

J. Bhosale, A. K. Ramdas, A. Burger, A. Muñoz, A. H. Romero, M. Cardona, R. Lauck, and R. K. Kremer
Phys. Rev. B 86, 195208 – Published 26 November 2012

Abstract

We have theoretically investigated, by ab initio techniques, the phonon properties of several semiconductors with chalcopyrite structure. Comparison with experiments has led us to distinguish between materials with d electrons in the valence band (e.g., CuGaS2, AgGaS2) and those without d electrons (e.g., ZnSnAs2). The former exhibit a rather peculiar nonmonotonic temperature dependence of the energy gap which, so far, has resisted cogent theoretical description. We analyze this nonmonotonic temperature dependence by fitting two Bose-Einstein oscillators with weights of opposite sign leading to an increase at low temperatures and a decrease at higher temperatures and find that the energy of the former correlates well with characteristic peaks in the phonon density of states associated with low-energy vibrations of the d-electron elements. We hope that this work will encourage theoretical investigations of the electron-phonon interaction in this direction, especially of the current ab initio type.

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  • Received 4 October 2012

DOI:https://doi.org/10.1103/PhysRevB.86.195208

©2012 American Physical Society

Authors & Affiliations

J. Bhosale and A. K. Ramdas

  • Physics Department, Purdue University, 525 Northwestern Avenue, West Lafayette, Indiana, USA

A. Burger

  • Fisk University, Department of Life and Physical Sciences, Nashville, Tennessee, USA

A. Muñoz

  • MALTA Consolider Team, Departamento de Física Fundamental II, and Instituto de Materiales y Nanotecnología, Universidad de La Laguna, La Laguna, Tenerife, Spain

A. H. Romero

  • CINVESTAV, Departamento de Materiales, Unidad Querétaro, Querétaro, Mexico and Max-Planck-Institut für Mikrostrukturphysik, Weinberg 2, Halle, Germany

M. Cardona, R. Lauck, and R. K. Kremer*

  • Max-Planck-Institut für Festkörperforschung, Heisenbergstrasse 1, Stuttgart, Germany

  • *Corresponding author: rekre@fkf.mpg.de

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Issue

Vol. 86, Iss. 19 — 15 November 2012

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