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Phase-separated amorphous Si2BN: A computational study
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DOI：10.1063/5.0244715.png)
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Abstract
En 中文
This study investigates the atomic structure, bonding, and electrical and mechanical properties of amorphous silicon boron nitride (a-Si2BN) using ab initio molecular dynamics simulations. The simulations reveal a distinct phase-separated structure comprising Si-rich and BN-rich domains. BN layers are embedded within the amorphous Si matrix, with only a few bridging atoms linking these regions. The Si-rich region exhibits topological similarities to amorphous silicon, albeit with notable structural distortions. Electronic structure calculations indicate semiconducting behavior with a small bandgap, while mechanical property analysis shows a moderate bulk modulus and Young's modulus, achieving a balance between rigidity and elasticity. These findings position a-Si2BN as a promising material for advanced applications, including flexible electronics, high-temperature semiconductors, and energy storage devices. While the proposed structure is currently hypothetical, its potential experimental realization could open new avenues in material design for emerging technologies.
Keywords:
A-SI-H
MOLECULAR-DYNAMICS
BORON-NITRIDE
STRUCTURAL-PROPERTIES
2-DIMENSIONAL SI2BN
EFFICIENT
PERFORMANCE
DENSITY
NANORIBBONS
MONOLAYERS
Journal
IF:
2.5
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2.7K
Citations:
14.5W
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