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Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
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JoVE Journal Chemistry
Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations

DOI:
10.3791/60180-v

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13:56 min

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October 12, 2019

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, , ,
1College of Information Science and Engineering,Ocean University of China, 2Department of Physics,Southern University of Science and Technology

Chapters

  • 00:00Title
  • 00:17Optimize the Atomic Structure
  • 03:50Calculate the Encapsulation Energy
  • 05:10Extract the Electronic Properties from the Band Structure
  • 08:49Modulate the Electronic Properties of the Nanocomposite (NT encapuslated inside NR) by External Fields
  • 10:15Results
  • 12:33Conclusion

Summary

Automatic Translation

Automatic Translation

Calculations performed by the Vienna Ab initio Simulation Package can be used to identify the intrinsic electronic properties of nanoscale materials and predict the potential water-splitting photocatalysts.

Tags

Keywords: First-principles CalculationsType II Band AlignmentVan Der Waals HeterostructuresBoron Nitride NanoribbonsNanotubesStructural OptimizationINCARPOSCARPOTCARKPOINTSXcrysdenXmakemolNanotube ModelerVMD

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