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Simulation and characterization of cation disorder in ZnGeP2

Journal Article · · Journal of Materials Research
 [1];  [2];  [1];  [3];  [4];  [5];  [6];  [6]
  1. National Renewable Energy Lab. (NREL), Golden, CO (United States); Colorado School of Mines, Golden, CO (United States)
  2. National Renewable Energy Lab. (NREL), Golden, CO (United States); princeton University, Princeton, NJ (United States)
  3. SLAC National Accelerator Lab., Menlo Park, CA (United States); Stanford University, CA (United States)
  4. SLAC National Accelerator Lab., Menlo Park, CA (United States); University of Colorado, Boulder, CO (United States)
  5. Colorado School of Mines, Golden, CO (United States)
  6. National Renewable Energy Lab. (NREL), Golden, CO (United States)
+ Show Author Affiliations
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.
Research Organization:
National Renewable Energy Laboratory (NREL), Golden, CO (United States); SLAC National Accelerator Laboratory (SLAC), Menlo Park, CA (United States)
Sponsoring Organization:
National Science Foundation (NSF); USDOE Office of Energy Efficiency and Renewable Energy (EERE); USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division
Grant/Contract Number:
AC36-08GO28308
OSTI ID:
1876560
Report Number(s):
NREL/JA-5K00-82260; MainId:83033; UUID:884d116d-63a6-465e-bfd0-5e14fc3dfbac; MainAdminID:64664
Journal Information:
Journal of Materials Research, Journal Name: Journal of Materials Research Journal Issue: 12 Vol. 37; ISSN 0884-2914
Publisher:
Materials Research SocietyCopyright Statement
Country of Publication:
United States
Language:
English

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