Piezoelectric hydrogen bonding: computational screening for a design rationale.

Area of Science:

• Materials Science
• Organic Chemistry
• Solid State Physics

Background:

• Organic piezoelectric materials are explored for energy harvesting and sensor applications.
• Hydrogen bonding has been identified as a key factor in generating piezoelectric responses in organic materials.

Purpose of the Study:

• To investigate organic hydrogen-bonded systems for enhanced piezoelectric response.
• To tailor hydrogen bond strength through functionalization to optimize piezo-coefficients.
• To develop a predictive model for piezoelectric coefficients in organic materials.

Main Methods:

• Computational investigation of various hydrogen bonding motifs.
• Functionalization of organic molecules to tune hydrogen bond strength.
• First-principles calculations of piezoelectric coefficients.
• Development of a predictive model based on zero-field compliance matrix and dipole derivatives.

Main Results:

• The nitrobenzene-aniline dimer exhibits the largest observed piezo-coefficient of 23 pm/V.
• A predictive model significantly accelerates first-principles calculations of piezo-coefficients.
• The model explains large piezo-responses in 'molecular springs' (up to 150 pm/V).

Conclusions:

• Hydrogen bonding is crucial for significant piezoelectric response in organic materials.
• The developed predictive model offers a pathway for designing organic materials with enhanced piezoelectric properties.
• This work advances the understanding and design of organic piezoelectric materials for technological applications.