研究目的
Investigating the electronic, optical and structural properties of GaS/C2N van der Waals heterostructure for photovoltaic application.
研究成果
The 2D GaS/C2N heterostructure is predicted to be an effective material in developing a high-performance photovoltaic device for future use, with a power conversion efficiency of 17.8%. The reduced bandgap and enhanced visible light absorption edge make it a suitable replacement for leaded materials to reduce toxicity on human health and the environment.
研究不足
The study is based on theoretical calculations and simulations, which may not fully capture all real-world conditions and variables. Experimental validation is needed to confirm the findings.
1：Experimental Design and Method Selection:
Density functional theory (DFT) calculations were employed to study the structural, photovoltaic applications, electronic and optical properties of GaS/C2N vdWs heterostructure. The Cambridge Serial Total Energy Package (CASTEP) code of Material Studio 2016 was used for first-principle calculations. The generalised gradient approximation (GGA) with Perdew–Burke–Ernzerhof (PBE) was used to define the exchange-correlation effect. The vdWs corrections in GaS/C2N heterostructure and the monolayers were treated by applying DFT-D2 method of Grimme. The hybrid Heyd–Scuseria–Ernzerhof (HSE06) functional was used to get the accurate electronic properties.
2：Sample Selection and Data Sources:
The study focused on two-dimensional (2D) semiconductors including gallium sulphide (GaS) and carbon nitride (C2N) monolayers.
3：List of Experimental Equipment and Materials:
The study utilized the Cambridge Serial Total Energy Package (CASTEP) code of Material Studio 2016 for calculations.
4：Experimental Procedures and Operational Workflow:
The geometry structures were well relaxed until the energy converged to 10?6 eV, where the maximum force of atoms is set to be 0.3 eV/?, maximum stress to be 0.5 GPa and the maximum displacement of the atoms to be 0.01 ?. The Brillouin zone is sampled using Monkhorst-Pack k-point grid of 5 × 5 × 1 for GaS monolayer and 2 × 2 × 1 for C2N monolayer, and GaS/C2N heterostructure was used for the calculation of structural relaxation and electronic properties. To avoid artificial interactions, the two layers are constructed with a large vacuum space of about 20 ?.
5：3 eV/?, maximum stress to be 5 GPa and the maximum displacement of the atoms to be 01 ?. The Brillouin zone is sampled using Monkhorst-Pack k-point grid of 5 × 5 × 1 for GaS monolayer and 2 × 2 × 1 for C2N monolayer, and GaS/C2N heterostructure was used for the calculation of structural relaxation and electronic properties. To avoid artificial interactions, the two layers are constructed with a large vacuum space of about 20 ?.
Data Analysis Methods:
5. Data Analysis Methods: The projected density of state (PDOS) was evaluated to gain insight into the electronic structural interface and classification of the nature of orbital. The charge density difference was evaluated to understand the charge transfer of GaS/C2N heterostructure.
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