研究目的
Investigating the structural, electronic, and optical properties of germanene/MoS2 heterostructures through first principles calculations.
研究成果
The germanene/MoS2 heterobilayers are potential candidates for high performance nanoelectronic devices due to their tunable band gap and preserved electronic properties under external electric fields. However, their optical performance may limit applications in photo-related fields.
研究不足
The optical performance of the heterostructures is not ideal compared with the corresponding monolayers, which may limit its potential application in photo-related prospects.
1：Experimental Design and Method Selection:
Density functional theory (DFT) calculations with vdW-corrections under applied external electric field were performed using the DMol3 program. The generalized gradient approximation (GGA) with Perdew-Burke-Ernzerhof (PBE) functional and the double-numeric quality basis set with the polarization functions (DNP) were employed.
2：Sample Selection and Data Sources:
The optimized lattice constants of germanene and MoS2 monolayers were used. A 5×5 MoS2 layer was matched with a 4×4 germanene sheet.
3：List of Experimental Equipment and Materials:
DMol3 program, CASTEP code for electron density difference computations.
4：Experimental Procedures and Operational Workflow:
Geometry optimization and electronic property calculations were performed with convergence criteria for energy, force, and displacement. The k-point was set to 9×9×1 for structural optimizations and 16×16×1 for electronic properties calculations.
5：Data Analysis Methods:
The electron density difference was computed by the CASTEP code. Binding energies, band structures, charge transfer, and work functions were calculated under varying external electric field strengths.
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