Interface Engineering at Sc₂C MXene and Germanium Iodine Perovskite Interface: First-Principles Insights

Area of Science:

• Materials Science
• Renewable Energy
• Solid-State Physics

Background:

• Germanium-based halide perovskites are promising for lead-free solar cells.
• Interfacial engineering is crucial for optimizing perovskite solar cell performance.

Purpose of the Study:

• To investigate enhancing optoelectronic properties of Ge-based perovskites.
• To explore interfacial engineering with 2D scandium-carbide (MXene) and its termination groups (F, O, OH).

Main Methods:

• First-principles calculations were employed.
• Relative stability of material interfaces was evaluated.
• Electronic and optical properties of heterostructures were analyzed.

Main Results:

• MAI-terminated interfaces are more energetically favorable than GeI2-terminated interfaces.
• The MAI/F interface exhibits a type-II band alignment, promoting charge separation.
• Work function tuning (2.60–4.45 eV) and enhanced light absorption were observed with 2D Sc2C MXene.

Conclusions:

• 2D Sc2C MXene is a promising material for optimizing Ge-based perovskite solar cells.
• Interface engineering with MXene significantly enhances optoelectronic properties.
• This approach offers a pathway toward efficient lead-free perovskite solar cells.