Efficient calculation of carrier scattering rates from first principles.

Area of Science:

• Materials Science
• Computational Physics
• Solid-State Physics

Background:

• Electronic transport properties are crucial for material selection in technological applications.
• Accurate calculation of carrier scattering rates is essential for predicting material performance.
• Existing methods often struggle with anisotropic materials and computational efficiency.

Purpose of the Study:

• To develop a computationally efficient first-principles method for calculating carrier scattering rates.
• To extend existing scattering mechanisms to support highly anisotropic materials.
• To enable high-throughput screening of semiconductor and insulator properties.

Main Methods:

• Developed a new method for calculating carrier scattering rates from first-principles inputs.
• Extended polar/non-polar electron-phonon coupling, ionized impurity, and piezoelectric scattering for anisotropic structures.
• Tested the method on 23 semiconductors, including hybrid perovskites, comparing with experiments.

Main Results:

• Achieved a Spearman rank coefficient of 0.93 for mobility against experimental data, a significant improvement over the constant relaxation time approximation (0.52).
• The new method demonstrates accuracy comparable to state-of-the-art techniques.
• The computational cost is reduced by approximately 500-fold compared to existing methods.

Conclusions:

• The developed method provides a computationally efficient and accurate approach for calculating electronic transport properties.
• This enables rapid screening of materials for improved carrier mobilities, lifetimes, and thermoelectric power.
• Facilitates high-throughput computational workflows for discovering novel semiconductor and insulator materials.