研究目的
Investigating the effects of tetracyanoquinodimethane (TCNQ) molecular adsorption and strain on the electronic properties of half-hydrogenated germanene.
研究成果
The TCNQ molecular adsorption-induced ferromagnetic semiconductor–metal transition in half-hydrogenated germanene and the metal–semiconductor–metal transition in half-hydrogenated germanene/TCNQ under different tensile strains are very interesting and it would be helpful for potential applications of half-hydrogenated germanene-based electronic devices in the future, such as switch devices and sensors.
研究不足
The bandgap would be underestimated by the choice of PBE, although the choice would not influence the major conclusions in this work.
1：Experimental Design and Method Selection:
First-principles calculations were performed using density functional theory (DFT) as implemented in the Vienna Ab Initio Simulation Package. The projector–augmented–wave method was utilized to describe the interaction between ionic cores and valence electrons, while the generalized gradient approximation proposed by Perdew, Burke, and Ernzerhof (PBE) was employed to describe the exchange-correlation energy. The effect of van der Waals interaction was included by using the DFT-D2 correction method.
2：Sample Selection and Data Sources:
The half-hydrogenated germanene was modeled with a 5 × 5 × 1 supercell (containing 50 Ge atoms and 25 H atoms), which was separated by a 20 ? vacuum layer in the z-axis direction to avoid an interaction between two adjacent images.
3：List of Experimental Equipment and Materials:
Vienna Ab Initio Simulation Package (VASP) software was used for the calculations.
4：Experimental Procedures and Operational Workflow:
The complete systems were relaxed by the conjugate gradient method until the force on each atom was less than 0.02 eV ??1. Bader charge analysis was used to illustrate the charge transfer between adsorbate and substrate.
5：02 eV ??Bader charge analysis was used to illustrate the charge transfer between adsorbate and substrate.
Data Analysis Methods:
5. Data Analysis Methods: The electronic properties were analyzed through band structure and projected density of states (PDOS) calculations.
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