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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

Published on: October 12, 2019

AB-stacked nanosheet-based hexagonal boron nitride.

Jae Kap Lee¹, Jin Gyu Kim², K P S S Hembram¹

¹Center for Opto-Electronic Materials and Devices, Korea Institute of Science and Technology, Seoul, 02792, South Korea.

Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials

|April 12, 2021

Summary

This summary is machine-generated.

Commercial hexagonal boron nitride (h-BN) typically displays an AB stacking sequence, not the previously assumed AA. This metastable phase arises from specific growth conditions and explains h-BN's unique properties.

Keywords:

AB stacking hexagonal boron nitride high-resolution transmission electron microscopy simulation

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Area of Science:

Materials Science
Solid State Physics
Nanotechnology

Background:

Hexagonal boron nitride (h-BN) is widely studied for its unique electronic and thermal properties.
Existing interpretations suggest h-BN predominantly exhibits an AA stacking sequence.

Purpose of the Study:

To investigate the predominant stacking sequence in commercial hexagonal boron nitride (h-BN) platelets.
To elucidate the formation mechanism and structural characteristics of the AB stacking sequence in h-BN.

Main Methods:

Analysis of commercial h-BN platelets (10-500 nm thickness).
Simulation of thin AB films (2-20 layers).
X-ray diffraction pattern analysis.

Main Results:

Commercial h-BN platelets predominantly exhibit an AB stacking sequence of nanosheets.
The AB-stacked nanosheet is identified as a metastable phase of h-BN.
Simulations support the AB stacking model and explain observed X-ray diffraction patterns.

Conclusions:

The AB stacking sequence is a key structural feature of commercial h-BN.
A growth mechanism involving "substrate-induced 2D growth" is proposed, where substrate pressure drives h-BN formation.
This finding necessitates a re-evaluation of h-BN's properties and applications based on its predominant AB stacking.