研究目的
Investigating the electronic and optical properties of GaN/BP van der Waals nanocomposites under strain for optoelectronic applications.
研究成果
The GaN/BP vdW nanocomposite exhibits tunable electronic and optical properties under strain, making it a promising material for optoelectronic applications. A biaxial tensile strain of 3% can induce type-II band alignment, enhancing charge carrier separation. The nanocomposite's optical absorption can be significantly improved in the near-infrared and visible regions through strain engineering.
研究不足
The study is theoretical and relies on computational models. Experimental validation is needed to confirm the predicted properties and behaviors under strain.
1：Experimental Design and Method Selection:
First-principles calculations were employed to study the electronic and optical properties of GaN/BP nanocomposites. The Perdew-Burke-Ernzerhof (PBE) under generalized gradient approximation was used for structure relaxation. Norm-conserving pseudopotentials treated valence electrons.
2：Sample Selection and Data Sources:
The study focused on GaN and BP monolayers and their nanocomposites.
3：List of Experimental Equipment and Materials:
Quantum Espresso code for calculations, YAMBO package for G0W0 and BSE calculations.
4：Experimental Procedures and Operational Workflow:
Structures were fully relaxed until forces were less than 10 meV/?. A (18×18×1) Monkhorst-Pack k-point sampling and energy cutoff of 60 Ry were used.
5：Data Analysis Methods:
Density functional perturbation theory (DFPT) for vibrational modes, G0W0 method for quasi-particle energies, and Bethe-Salpeter equation (BSE) for excitation energies and wave functions of excitons.
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