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

1 Scopus Citations


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 ZnGeP2, 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 ZnGeP2 to experimental data both from the literature and presented here. Comparing order parameters, we relate the transition in order parameters of ZnGeP2 to that of ZnGeP2, discuss the reduction of band gaps with disorder, and show that traditional structural characterization alone is insufficient for understanding order in ZnGeP2.
Original languageAmerican English
Pages (from-to)1986-1996
Number of pages11
JournalJournal of Materials Research
Issue number13
StatePublished - 2022

NREL Publication Number

  • NREL/JA-5K00-82260


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


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