研究目的
To explore gas sensing potential of the monolayer two-dimensional BP toward the hydrogen sulfide and methane molecules, the transmission characteristics of BPs are considered.
研究成果
The study demonstrates that monolayer two-dimensional BP has potential for detecting hydrogen sulfide and methane gas molecules, with significant alterations in current–voltage characteristics upon exposure. The armchair direction is more effective for detecting these gases, while the zigzag direction can help distinguish them from oxygen and water molecules.
研究不足
The study is theoretical and based on simulations, which may not fully capture all real-world conditions and interactions. The practical application and sensitivity of phosphorene as a gas sensor in varying environmental conditions are not explored.
1：Experimental Design and Method Selection:
First-principle calculations within density functional theory are used to investigate the adsorption of various gas molecules on two-dimensional monolayer phosphorene. Non-equilibrium Green function method tuned with density functional theory is employed to study the transport properties.
2：Sample Selection and Data Sources:
A super-cell consist of 3 × 3 primitive unit-cells of the monolayer BP considered as a model for studying the effect of gas molecules.
3：List of Experimental Equipment and Materials:
ATK Package is used for calculations with local density approximation (LDA) with Perdew–Zunger exchange–correlation function and norm-conserving Troullier–Martins pseudopotential.
4：Experimental Procedures and Operational Workflow:
The optimization was carried out to the extent that the maximum applied force on all atoms is less than 0.02 eV ??1. The mesh cut-off energy is considered as 160Ry and the Brillouin zone is sampled using a 20 × 20 × 1 Monkhorst–Pack k-point grid.
5：02 eV ??The mesh cut-off energy is considered as 160Ry and the Brillouin zone is sampled using a 20 × 20 × 1 Monkhorst–Pack k-point grid.
Data Analysis Methods:
5. Data Analysis Methods: The adsorption energy, charge transfer fluctuation, and current–voltage characteristic are calculated and analyzed to understand the gas sensing capabilities.
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