Skip to content
6CCVD Research

Lattice vibrations and energy landscape of the isoelectronic semiconductor series CuBr, ZnSe, GaAs, and Ge - The special case of CuBr and its d-level chemistry

At a Glance

Section titled ā€œAt a Glanceā€
MetadataDetails
Publication Date2023-11-09
JournalPhysical review. B./Physical review. B
AuthorsJ. C. Woicik, Eric Cockayne, Eric L. Shirley, Igor Levin, Conan Weiland
InstitutionsMaterial Measurement Laboratory, National Institute of Standards and Technology
Citations4

Abstract

Section titled ā€œAbstractā€

Here we have examined the lattice vibrations and the energy landscape of the isoelectronic diamond and zincblende semiconductor series CuBr, ZnSe, GaAs, and Ge. Vibrations are found to be an increasing function of ionicity, with the cation sublattice always vibrating more strongly than the anion sublattice. These findings are consistent with density functional theory (DFT) calculations of the energy landscape and temperature-dependent molecular dynamics simulations of the atomic-position fluctuations. For CuBr, inclusion of the Cu 3d Hubbard U term is found necessary to stabilize the zincblende structure and to bring its vibrational amplitudes into agreement with experiment. In addition, vibrations are found to strongly affect the CuBr near-edge x-ray absorption fine structure that we have successfully modeled by including displacements in our theoretical Bethe-Salpeter equation calculations. Reverse Monte Carlo structural refinements using large atomic configurations to simultaneously fit x-ray absorption and x-ray total-scattering data support these conclusions, and they reveal strong Cu-Br first-neighbor correlations and asymmetric distributions of interatomic distances in the temperature ranges of both negative and positive thermal expansion. Delineation of the CuBr valence band photoelectron spectrum into its Cu 3d and Br 4p states uniquely reveals their covalent mixing and further supports the DFT results.

Tech Support

Section titled ā€œTech Supportā€

Original Source

Section titled ā€œOriginal Sourceā€

References

Section titled ā€œReferencesā€
  1. 1976 - Solid State Physics
  2. 1960 - The Nature of the Chemical Bond

Reads Similar to This

Electrical conductivity changes of water-adsorbed nanodiamonds with thermal treatment Ultrahigh thermal conductivity in isotope-enriched cubic boron nitride Selfā€Limiting Synthesis of Ultrathin Ge(110) Single Crystal via Liquid Metal