研究目的
Investigating the structural and electronic properties of group III-nitride nanoribbons with different widths and edge terminations using density functional theory calculations.
研究成果
The study concludes that all edges of III-nitride nanoribbons are subjected to compressive stresses, with the magnitude strongly depending on the edge terminations. Only fully-passivated nanoribbons are semiconductors with indirect bandgaps, suggesting that edge terminations significantly affect the edge elastic properties as well as the electronic properties of group III-nitride nanoribbons and their applications.
研究不足
The study is limited to computational analysis using DFT calculations. Experimental validation of the findings is not provided. The study focuses on specific edge terminations and may not cover all possible configurations.
1：Experimental Design and Method Selection:
Density functional theory (DFT) based calculations were employed to investigate the edge elasticity of III-nitride nanoribbons. The projector augmented wave (PAW) pseudopotentials with Perdew-Burke-Ernzerhof (PBE) exchange correlation functional were used. The atomic configurations were fully relaxed via BFGS quasi-Newton algorithm with force tolerances of
2：02 eV/?. Sample Selection and Data Sources:
The study focused on group III-nitride nanoribbons (BN, AlN, GaN, and InN) with a variety of widths and edge terminations, including bare, fully as well as partially hydrogen-passivated edges, and fluorine-passivated zigzag-terminated nanoribbons.
3：List of Experimental Equipment and Materials:
The open-source code QUANTUM ESPRESSO was used for DFT calculations.
4：Experimental Procedures and Operational Workflow:
The lattice constants of infinite AlN, GaN, and InN monolayers were first obtained. The optimized bond lengths of various atom pairs were calculated. Representative computational supercells were built based on these lattice parameters.
5：Data Analysis Methods:
The binding energy, edge energy, edge stress, and edge elastic modulus were calculated for each considered nanoribbon model. The electronic band structures of zigzag III-nitride nanoribbons with both bare and passivated edges were investigated.
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