Atom-to-Device Simulation of MoO₃/Si Heterojunction Solar Cell

Area of Science:

• Materials Science
• Condensed Matter Physics
• Semiconductor Physics

Background:

• Metal oxides are crucial in optoelectronics due to their transparency and conductivity.
• Molybdenum trioxide (MoO3) is a metal oxide with potential applications in electronic devices.

Purpose of the Study:

• To determine and assess the physical, optical, and electronic properties of MoO3.
• To evaluate the performance of MoO3/Si heterojunction solar cells.

Main Methods:

• Density Functional Theory (DFT) calculations using PBE and HSE06 functionals.
• Optical and electronic parameter simulations.
• Sentaurus TCAD for photoelectric parameter calculation of MoO3/Si heterojunction solar cells.

Main Results:

• MoO3 exhibits indirect semiconductor properties with band gaps of 2.12 eV (PBE) and 3.027 eV (HSE06).
• Calculated electron and hole mobilities suggest suitability for optoelectronic applications.
• MoO3/Si heterojunction solar cells achieved 8.8% efficiency, surpassing silicon homojunction cells by 1.24%.

Conclusions:

• MoO3 possesses properties suitable for anti-reflection layers and emitter layers in solar cells.
• The MoO3/Si heterojunction demonstrates enhanced efficiency compared to traditional silicon solar cells.
• Optimizing MoO3 layer thickness is critical for maximizing short-circuit current in MoO3/Si solar cells.