Exploring Multifunctional Applications of Hexagonal Boron Arsenide Sheet: A DFT Study.

Area of Science:

• Materials Science
• Condensed Matter Physics
• Nanotechnology

Background:

• Two-dimensional (2D) materials offer unique electronic and optical properties.
• Boron arsenide (BAs) is a stable 2D material with potential applications.

Purpose of the Study:

• Investigate the electronic, optical, thermoelectric, and thermodynamic properties of BAs sheets.
• Assess the stability and strain effects on BAs material.
• Explore potential applications in nanoelectronics and photovoltaics.

Main Methods:

• State-of-the-art theoretical calculations were employed.
• Energetic, dynamic, thermal, and mechanical stability were analyzed.
• Electronic band structure, optical absorption, and thermoelectric properties were computed.

Main Results:

• BAs sheets exhibit semiconducting behavior with a tunable band gap under biaxial strain.
• The material remains stable under applied strains, transitioning to metallic at 14% biaxial strain.
• Strong optical anisotropy and UV-visible adsorption were observed.
• Excellent thermoelectric properties, including high Seebeck coefficient and power factor, were calculated.

Conclusions:

• BAs nanosheets possess a rich set of properties suitable for advanced applications.
• The tunability of electronic and optical properties under strain is significant.
• BAs is a promising candidate for nanoelectronic devices, photovoltaics, and thermal management solutions.