研究目的
Investigating excitonic effects on electronic and optical properties of PbI2 by using GW + Bethe-Salpeter equation method, considering the layer number and strain effect.
研究成果
The study validates the effectiveness of GW + BSE method by the quantitative agreement of calculated results with experiment. It reveals that excitonic effects significantly affect the optical properties of 2D PbI2, highlighting its potential applications in optoelectronic devices.
研究不足
The GW + BSE method does not consider the effect of local distortion of the lattice caused by excitons, which can reduce the calculation accuracy of exciton bonding energy to some extent.
1：Experimental Design and Method Selection:
The GW in junction with Bethe-Salpeter equation (GW + BSE) approach was used to obtain the quantitative agreement of calculated absorption spectrum with experiment for semiconductors.
2：Sample Selection and Data Sources:
The study focused on bulk, monolayer, bilayer, three- and four-layer PbI
3：List of Experimental Equipment and Materials:
Vienna ab initio simulation package (VASP) was used for all calculations. The projector-augmented wave (PAW) method was used to obtain basis sets.
4：Experimental Procedures and Operational Workflow:
Calculations for ground-state properties were carried out by using the screened hybrid functional of Heyd, Scuseria, and Ernzerhof (HSE), which follow calculations by the functional of generalized gradient approximation (GGA) with the Perdew-Burke-Ernzerhof (PBE).
5：Data Analysis Methods:
The effectiveness of the methods is facilitated by the consideration of self-energy correction and excitonic effects.
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