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

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Novel two-dimensional boron oxynitride predicted using the USPEX evolutionary algorithm.

Zakhar I Popov¹, Kseniya A Tikhomirova^1,2, Victor A Demin¹

¹Emanuel Institute of Biochemical Physics RAS, 4 Kosygin Street, Moscow 119334, Russian Federation. zipcool@bk.ru.

Physical Chemistry Chemical Physics : PCCP

|November 22, 2021

Summary

Researchers explored oxygen doping in hexagonal boron nitride (h-BN), predicting new 2D boron oxynitride structures. These novel materials exhibit semiconducting properties and enhanced stability, offering tunable electronic and optical characteristics.

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Negative Additive Manufacturing of Complex Shaped Boron Carbides

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Published on: September 18, 2018

Area of Science:

Materials Science
Condensed Matter Physics
Nanotechnology

Background:

Oxidation significantly alters material properties.
Doping hexagonal boron nitride (h-BN) with oxygen is crucial for creating novel 2D materials with tailored electronic properties.
The precise atomic structural changes during h-BN oxidation remain unclear.

Purpose of the Study:

To predict novel two-dimensional (2D) boron oxynitride structures using computational methods.
To investigate the structural, electronic, and optical properties of these new materials.
To assess the stability and potential applications of oxygen-doped h-BN.

Main Methods:

Utilized the evolutionary algorithm USPEX for crystal structure prediction.
Performed molecular dynamics and phonon calculations to assess dynamical stability.
Calculated electronic band structures and optical absorption spectra.

Main Results:

Predicted novel 2D boron oxynitride structures with semiconducting properties and reduced bandgaps compared to h-BN.
Confirmed the dynamical stability of the predicted B5N3O2 phase.
Observed a redshift in the optical absorption spectrum and identified local dipole moments, suggesting potential piezoelectric properties.

Conclusions:

Oxygen incorporation into 2D BN dramatically modifies its covalent network while maintaining 2D characteristics.
The predicted boron oxynitride phases are dynamically stable and exhibit tunable electronic and optical properties.
These findings open avenues for developing advanced 2D materials with enhanced electronic and piezoelectric functionalities.