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A Many‐Body Perturbation Theory Approach to Energy Band Alignment at the Crystalline Tetracene–Silicon Interface

A Many‐Body Perturbation Theory Approach to Energy Band Alignment at the Crystalline... Hybrid inorganic–organic semiconductor (HIOS) interfaces are of interest for new photovoltaic devices operating above the Shockley–Queisser limit. Predicting energy band alignment at the interfaces is crucial for their design, but represents a challenging problem due to the large scales of the system, the energy precision required and a wide range of physical phenomena that occur at the interface. To tackle this problem, many‐body perturbation theory in the non‐self‐consistent GW approximation, orbital relaxation corrections for organic semiconductors, and line‐up potential method for inorganic semiconductors which allows for tractable and accurate computing of energy band alignment in crystalline van‐der‐Waals hybrid inorganic–organic semiconductor interfaces are used. In this work, crystalline tetracene physisorbed on the clean hydrogen‐passivated 1 × 2 reconstructed (100) silicon surface is studied. Using this computational approach, it is found that the energy band alignment is determined by an interplay of the mutual dynamic dielectric screening of two materials and the formation of a dipole layer due to a weak hybridization of atomic/molecular orbitals at the interface. The significant role of the exchange‐correlation effects in predicting band offsets for the hybrid inorganic–organic semiconductor interfaces is also emphasized. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Advanced Theory and Simulations Wiley

A Many‐Body Perturbation Theory Approach to Energy Band Alignment at the Crystalline Tetracene–Silicon Interface

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Publisher
Wiley
Copyright
© 2022 Wiley‐VCH GmbH
eISSN
2513-0390
DOI
10.1002/adts.202200413
Publisher site
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Abstract

Hybrid inorganic–organic semiconductor (HIOS) interfaces are of interest for new photovoltaic devices operating above the Shockley–Queisser limit. Predicting energy band alignment at the interfaces is crucial for their design, but represents a challenging problem due to the large scales of the system, the energy precision required and a wide range of physical phenomena that occur at the interface. To tackle this problem, many‐body perturbation theory in the non‐self‐consistent GW approximation, orbital relaxation corrections for organic semiconductors, and line‐up potential method for inorganic semiconductors which allows for tractable and accurate computing of energy band alignment in crystalline van‐der‐Waals hybrid inorganic–organic semiconductor interfaces are used. In this work, crystalline tetracene physisorbed on the clean hydrogen‐passivated 1 × 2 reconstructed (100) silicon surface is studied. Using this computational approach, it is found that the energy band alignment is determined by an interplay of the mutual dynamic dielectric screening of two materials and the formation of a dipole layer due to a weak hybridization of atomic/molecular orbitals at the interface. The significant role of the exchange‐correlation effects in predicting band offsets for the hybrid inorganic–organic semiconductor interfaces is also emphasized.

Journal

Advanced Theory and Simulations – Wiley

Published: Nov 1, 2022

Keywords: band edges; energy band alignment; hybrid inorganic–organic semiconductor interface; GW approximation

References

  • Energy‐Level Control at Hybrid Inorganic/Organic Semiconductor Interfaces
    Schlesinger, R.
  • Optoelectronic Organic‐Inorganic Semiconductor Heterojunctions
    Zhou, Y.
  • Semiconductor Nanostructures: Quantum States and Electronic Transport
    Ihn, T.
  • The Physics of Low‐dimensional Semiconductors: An Introduction
    Davies, J. H.