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The contact of metal and semiconductor can lead to the formation of a junction with either Schottky or Ohmic behavior.
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Computing with DFT Band Offsets at Semiconductor Interfaces: A Comparison of Two Methods.

José C Conesa1

  • 1Instituto de Catálisis y Petroleoquímica, CSIC, 28049 Madrid, Spain.

Nanomaterials (Basel, Switzerland)
|July 2, 2021
PubMed
Summary

This study compares two DFT methods for predicting semiconductor band offsets. The alternating slabs approach is recommended when epitaxial mismatch is minimal, offering a reliable estimation for band alignment at interfaces.

Keywords:
band alignmentepitaxyhybrid functionalvacuum

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Area of Science:

  • Computational materials science
  • Solid-state physics
  • Semiconductor heterostructures

Background:

  • Accurate prediction of band offsets at semiconductor interfaces is crucial for designing novel electronic and optoelectronic devices.
  • Density Functional Theory (DFT) methods, particularly those employing hybrid functionals, are widely used for these estimations.
  • Two common DFT approaches involve analyzing plane-averaged Hartree potentials from individual slabs or alternating slabs of constituent materials.

Purpose of the Study:

  • To critically analyze and compare two prevalent DFT-based methods for calculating band offsets at semiconductor interfaces.
  • To evaluate the performance and applicability of these methods across diverse semiconductor pairs.
  • To provide recommendations on the most suitable method based on material properties and interface characteristics.

Main Methods:

  • Utilized Density Functional Theory (DFT) with hybrid functionals.
  • Employed two distinct computational setups: individual slabs separated by vacuum and alternating slabs of the two semiconductors.
  • Calculated plane-averaged Hartree potentials to determine band offsets for various semiconductor pairs.

Main Results:

  • Both DFT-based methods provide valuable insights into semiconductor band offsets.
  • The choice of method impacts the accuracy and reliability of the predicted band offsets.
  • Observed differences in performance were dependent on the specific semiconductor materials studied.

Conclusions:

  • The alternating slabs method is generally recommended for predicting band offsets, especially when epitaxial mismatch is not a significant concern.
  • The individual slabs method offers an alternative, but its applicability may be more limited.
  • Careful consideration of the computational method is essential for accurate band offset determination in semiconductor heterostructures.