Two-dimensional Janus 1T-ScTeX (X = Cl, Br, I) monolayers for high-efficiency energy conversion applications

Area of Science:

• Materials Science
• Condensed Matter Physics
• Computational Chemistry

Background:

• Two-dimensional (2D) materials offer unique electronic and mechanical properties.
• Janus materials, with their asymmetric functionalization, present novel characteristics.
• Exploring novel 2D semiconductors is crucial for advanced electronic and catalytic applications.

Purpose of the Study:

• To investigate the structural, electronic, optical, and piezoelectric properties of Janus 1T-ScTeX (X = Cl, Br, I) monolayers.
• To assess their potential for applications in flexible electronics and photocatalysis.
• To identify optimal material candidates for specific applications like water splitting.

Main Methods:

• First-principles calculations were employed to study the material properties.
• Analysis included structural stability, electronic band structure, and optical absorption.
• Piezoelectric coefficients and carrier mobility were computed.

Main Results:

• Janus 1T-ScTeX monolayers are stable, flexible, indirect bandgap semiconductors.
• Electronic and optical properties are tunable via biaxial strain.
• Significant out-of-plane piezoelectricity was observed, with 1T-ScTeCl exhibiting the highest coefficient.
• High carrier mobility and broad light absorption were confirmed.
• 1T-ScTeI demonstrates suitable band edge positions for photocatalytic water splitting across a wide pH range.

Conclusions:

• Janus 1T-ScTeX monolayers possess a compelling combination of properties for diverse applications.
• Their tunable electronic, piezoelectric, and optical characteristics make them suitable for flexible electronics and piezoelectric transducers.
• 1T-ScTeX materials show significant promise for efficient photocatalytic water splitting, with 1T-ScTeI being a prime candidate.