研究目的
Investigating the structural and electronic properties of the GeSe/graphene heterostructure and exploring the effects of interlayer coupling, strains, and electric fields on its electronic structures.
研究成果
The GeSe/graphene heterostructure preserves the intrinsic electronic properties of both materials, with the ability to control Schottky barriers through interlayer distance, strain, and electric field. This makes it a promising candidate for two-dimensional semiconductor-based optoelectronic devices.
研究不足
The study is computational and may not fully account for all experimental conditions and material imperfections. The effects of temperature and other environmental factors were not considered.
1:Experimental Design and Method Selection:
Density functional theory (DFT) calculations were performed using the generalized gradient approximation (GGA) with Perdew-Burke-Ernzerhof (PBE) functional and the semi-empirical DFT-D2 method for van der Waals interaction.
2:Sample Selection and Data Sources:
The study focused on the heterostructure composed of GeSe monolayer and graphene.
3:List of Experimental Equipment and Materials:
Computational tools and software (QUANTUM ESPRESSO) were used for DFT calculations.
4:Experimental Procedures and Operational Workflow:
The structure was optimized using the Broyden-Fletcher-Goldfarb-Shanno (BFGS) method, and the Brillouin-zone was sampled by Monkhorst-Pack mesh.
5:Data Analysis Methods:
The electronic properties, including band structure and Schottky barrier height, were analyzed under various conditions of interlayer distance, strain, and electric field.
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