Simulation and Characterization of Cation Disorder in ZnGeP2

Jacob Cordell, Linda Pucurimay, Rekha Schnepf, Ben Levy-Wendt, Michael Toney, Garritt Tucker, Stephan Lany, Adele Tamboli

Research output: Contribution to journalArticlepeer-review

4 Scopus Citations

Abstract

New optoelectronic materials are needed for improving the efficiency and reliability of devices such as solar cells. Cation ordering presents one means of controlling optoelectronic properties while introducing potential to also diversify the mineral constituents of electronic devices; however, the mechanisms of ordering are not yet well understood. To better understand cation ordering in a system integratable with current devices, we assess short- and long-range order parameters of ZnGeP 2, a material closely lattice matched to Si. Structures are simulated using cluster-based Monte Carlo and first-principles calculations to compare structural distortions, periodicity, and local coordination environments in ZnGeP 2 to experimental data both from the literature and presented here. Comparing order parameters, we relate the transition in order parameters of ZnGeP 2 to that of ZnGeP 2, discuss the reduction of band gaps with disorder, and show that traditional structural characterization alone is insufficient for understanding order in ZnGeP 2. Graphical abstract: [Figure not available: see fulltext.]

Original languageAmerican English
Pages (from-to)1986-1996
Number of pages11
JournalJournal of Materials Research
Volume37
Issue number12
DOIs
StatePublished - 28 Jun 2022

Bibliographical note

Publisher Copyright:
© 2022, The Author(s), under exclusive licence to The Materials Research Society.

NREL Publication Number

  • NREL/JA-5K00-82260

Keywords

  • computation
  • phosphide
  • photovoltaic
  • semiconducting
  • simulation
  • tunable

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