Thermoelectric transports in pristine and functionalized boron phosphide monolayers

Area of Science:

• Materials Science
• Condensed Matter Physics
• Nanotechnology

Background:

• Two-dimensional (2D) materials are crucial for advanced energy technologies.
• Monolayer boron phosphide (BP), a Group III-V material, exhibits potential for energy storage and conversion.
• Understanding its thermoelectric properties is key to unlocking its applications.

Purpose of the Study:

• To investigate the thermoelectric properties of 2D BP monolayer.
• To analyze the impact of hydrogenation and fluorination on BP's thermoelectric performance.
• To predict the thermoelectric figure of merit (ZT) for pristine and functionalized BP.

Main Methods:

• First-principles calculations were employed to model the material's electronic structure.
• Boltzmann transport theory was utilized to simulate charge and heat transport.
• The thermoelectric figure of merit (ZT) was calculated at room temperature (300 K).

Main Results:

• Pristine 2D BP exhibits a moderate bandgap (0.90 eV) and ultra-high carrier mobility.
• A significant ZT value of 0.255 was predicted for 2D BP at 300 K.
• Hydrogenated and fluorinated BP showed reduced thermal conductivity but also decreased carrier mobility, limiting ZT improvement.

Conclusions:

• 2D BP is a promising material for thermoelectric applications due to its intrinsic properties.
• Functionalization strategies need careful consideration to balance thermal conductivity reduction and carrier mobility preservation.
• Further research can optimize BP-based materials for enhanced thermoelectric energy conversion.