Lattice-mismatched heteroepitaxy of IV-VI thin films on PbTe(001): An ab initio study

Chang-Eun Kim, Young-Joo Tak, Keith T. Butler, Aron Walsh, and Aloysius Soon
Phys. Rev. B 91, 085307 – Published 17 February 2015

Abstract

The chalcogenides of tin and lead (SnS, SnSe, SnTe, PbS, PbSe, and PbTe) have applications ranging from solar cells to thermoelectrics. Taking rocksalt structured PbTe(001) as the substrate, we explore the coherent (001)-oriented heteroepitaxy of the other five IV-VI semiconductors through first-principles electronic structure calculations. We investigate the effects of lattice strain and its relationship to the interface energy, as well as the electron redistribution, as a function of the epilayer thickness [from 1 to 5 monolayers (ML)] below the dislocation critical point. Analysis of the chemical bonding explains trends including work function shifts and surface rumpling. Among the five combinations studied SnTe/PbTe(001) has the smallest lattice mismatch, resulting in the most stable coherent interface and unique charge transfer behavior. Here, we perform orbital-resolved band structure calculations (with spin-orbit coupling effects) for the SnTe/PbTe(001) system, highlighting its potential use in topological spintronic thin-film devices.

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  • Received 4 December 2014
  • Revised 25 January 2015

DOI:https://doi.org/10.1103/PhysRevB.91.085307

©2015 American Physical Society

Authors & Affiliations

Chang-Eun Kim1, Young-Joo Tak1, Keith T. Butler2, Aron Walsh2,1, and Aloysius Soon1,2,*

  • 1Global E3 Institute and Department of Materials Science and Engineering, Yonsei University, Seoul, Korea
  • 2Centre for Sustainable Chemical Technologies and Department of Chemistry, University of Bath, Bath, United Kingdom

  • *aloysius.soon@yonsei.ac.kr

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Vol. 91, Iss. 8 — 15 February 2015

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