4.2 Article

Stoichiometry modulates the optoelectronic functionality of zinc phosphide (Zn3-xP2+x)

期刊

FARADAY DISCUSSIONS
卷 239, 期 -, 页码 202-218

出版社

ROYAL SOC CHEMISTRY
DOI: 10.1039/d2fd00055e

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资金

  1. Swiss National Science Foundation (SNSF) [BSCGI0_157705]
  2. NCCR SPIN
  3. Max Planck-EPFL Center for Molecular Nanoscience and Technology
  4. Max Planck Graduate Center for Quantum Materials
  5. H2020 through the Marie Curie Project SMARTCELL [101022257]
  6. Generalitat de Catalunya [2017 SGR 327]
  7. project NANOGEN - MCIN/AEI [PID2020-116093RB-C43]
  8. Severo Ochoa program from the Spanish MINECO [SEV-2017-0706]
  9. CERCA Programme/Generalitat de Catalunya
  10. Horizon Europe through the PathFinder Open project SOLARUP [101046297]
  11. Horizon Europe - Pillar III [101046297] Funding Source: Horizon Europe - Pillar III
  12. Marie Curie Actions (MSCA) [101022257] Funding Source: Marie Curie Actions (MSCA)
  13. Swiss National Science Foundation (SNF) [BSCGI0_157705] Funding Source: Swiss National Science Foundation (SNF)

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This study investigates the impact of stoichiometry variations and defects on the structural and optoelectronic properties of monocrystalline zinc phosphide (Zn3P2) using experimental methods and density functional theory calculations. The results show that P interstitial defects are more favorable than Zn vacancies in P-rich and Zn-poor regions, and these defects affect the band structure and optical properties, allowing for tunable functionality in zinc phosphide.
Predictive synthesis-structure-property relationships are at the core of materials design for novel applications. In this regard, correlations between the compositional stoichiometry variations and functional properties are essential for enhancing the performance of devices based on these materials. In this work, we investigate the effect of stoichiometry variations and defects on the structural and optoelectronic properties of monocrystalline zinc phosphide (Zn3P2), a promising compound for photovoltaic applications. We use experimental methods, such as electron and X-ray diffraction and Raman spectroscopy, along with density functional theory calculations, to showcase the favorable creation of P interstitial defects over Zn vacancies in P-rich and Zn-poor compositional regions. Photoluminescence and absorption measurements show that these defects create additional energy levels at about 180 meV above the valence band. Furthermore, they lead to the narrowing of the bandgap, due to the creation of band tails in the region of around 10-20 meV above the valence and below the conduction band. The ability of zinc phosphide to form off-stoichiometric compounds provides a new promising opportunity for tunable functionality that benefits applications. In that regard, this study is crucial for the further development of zinc phosphide and its application in optoelectronic and photovoltaic devices, and should pave the way for defect engineering in this kind of material.

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