研究目的
To explore the effect of atom surface adsorption on the electronic, magnetic, and optical properties of the germanium phosphide (GeP) monolayer using first-principles calculations.
研究成果
Atom adsorption effectively modulates the electronic, magnetic, and optical properties of the GeP monolayer, enabling diverse applications such as n-type doping, metallization, magnetic semiconductor formation, and enhanced optical absorption. Specific adatoms like V, Cr, Mn, Fe, Co induce localized magnetism, while others like Mg, Si, Ge, Cu, Ag, Au, Pt cause red shifts in absorption. The GeP monolayer shows promise for nanoelectronics and optoelectronics devices.
研究不足
The study is based on theoretical calculations and may not fully capture experimental conditions; the use of PBE functional underestimates band gaps, and HSE06 was only used for verification. Magnetic stability may be affected by temperature due to small energy differences in some cases. The D3 correction for van der Waals interactions had minor effects but was included.
1：Experimental Design and Method Selection:
Density functional theory (DFT) calculations were performed using the Vienna ab initio Simulation Package (VASP) with the generalized gradient approximation (GGA) and Perdew-Burke-Ernzerhof (PBE) functional, including van der Waals corrections (DFT+D3). The Heyd-Scuseria-Ernzerhorf (HSE06) hybrid functional was used for some cases to verify band gaps.
2：3). The Heyd-Scuseria-Ernzerhorf (HSE06) hybrid functional was used for some cases to verify band gaps. Sample Selection and Data Sources:
2. Sample Selection and Data Sources: A 3x1 supercell of the GeP monolayer was used to study adsorption of 25 different adatoms (nonmetallic, metalloidic, alkali metal, alkaline earth metal, 3d transition metal, and noble metal atoms).
3：List of Experimental Equipment and Materials:
Computational software VASP was employed; no physical equipment was used as it is a theoretical study.
4：Experimental Procedures and Operational Workflow:
Structural optimizations were done with a plane wave cutoff energy of 500 eV, Monkhorst-Pack k-point meshes (2x4x1 for optimization, 5x10x1 for electronic structure), convergence criteria of 10^-5 eV for energy and
5：01 eV/? for forces, and a vacuum space of >15 ? to avoid interlayer interactions. Adsorption energies, charge density differences, Bader charge analysis, and dielectric functions were calculated. Data Analysis Methods:
Data were analyzed using DOS, band structures, work functions, and optical absorption spectra derived from DFT calculations.
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