High-Throughput Search for Photostrictive Materials Based on a Thermodynamic Descriptor

Area of Science:

• Materials Science
• Condensed Matter Physics
• Optoelectronics

Background:

• Photostriction enhances light-driven actuation, photodetection, and optical energy harvesting.
• Limited known materials and discovery guidelines hinder photostriction research.

Purpose of the Study:

• To computationally search for novel photostrictive materials.
• To establish effective guidelines for discovering new photostrictive materials.
• To identify promising semiconductor candidates for optoelectronic applications.

Main Methods:

• High-throughput computational screening of over 4770 semiconductors.
• Utilized density functional theory (DFT) and the Δ-SCF method.
• Employed band gap pressure and stress coefficients as thermodynamic descriptors.

Main Results:

• Identified Tellurium Diiodide (Te2I) as a highly promising photostrictive material.
• Predicted significant out-of-plane photostriction exceeding 8 × 10⁻⁵ in Te2I.
• Analyzed contributing factors like bulk moduli and band-edge orbital interactions.

Conclusions:

• Demonstrated the effectiveness of thermodynamic descriptors for predicting photostriction.
• Provided physical insights into the mechanisms of strong photostriction.
• Highlighted the potential of Te2I for advanced optoelectronic devices.