研究目的
To theoretically investigate the photovoltaic phenomena of MAPbI3 under standard AM 1.5G sunlight illumination, considering the MA cation orientation, light incident angle, polarization and photon energy, and to understand the relationship between MA cation orientation and photovoltaic effect in OIHHP-based solar cells.
研究成果
The orientation of MA cation along the transport direction significantly enhances the photoelectric properties of MAPbI3-based solar cells. The photocurrent is maximized when the MA orientation is parallel to the transport direction, and it remains substantial even at high incident angles. The results suggest that controlling the crystalline and MA cation orientation relative to the transport direction is crucial for designing high-performance OIHHP-based solar cells and photoelectronic devices.
研究不足
The study is limited by the absence of defects in the model, higher power of the incident light, and limitations in size and boundary condition of the ideal device. The ultrathin width of MAPbI3 in the device model may not fully represent actual-sized devices.
1：Experimental Design and Method Selection:
A two-probe quantum transport model was constructed with two electrodes sandwiching a MAPbI3 region. The photocurrent was calculated considering the MA cation orientation, light incident angle, polarization, and photon energy using the Keldysh non-equilibrium Green’s function formalism combined with density functional theory (NEGF-DFT) calculations.
2：Sample Selection and Data Sources:
The model consists of two semi-infinite long electrodes and a finite-sized central scattering region. The central scattering region comprises buffer layers and cubic-crystalline arrangement of MAPbI3 molecules.
3：List of Experimental Equipment and Materials:
The model was optimized with the projector augmented-wave (PAW) pseudopotentials, employing DFT implemented in the VASP code. The Perdew-Burke-Ernzernhof (PBE) model was used for the exchange-correlation functional.
4：Experimental Procedures and Operational Workflow:
The photocurrent was calculated under the illumination of standard AM 1.5G solar spectrum, considering varying bias voltage, polarization direction, incident angle, and MA orientation.
5：5G solar spectrum, considering varying bias voltage, polarization direction, incident angle, and MA orientation.
Data Analysis Methods:
5. Data Analysis Methods: The photocurrent was analyzed as a function of photon energy, polarization angle, and incident angle. The density of states and transmission coefficient were also calculated to understand the photocurrent enhancement mechanism.
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