Zintl-related compounds for enhanced energy efficiency

Professor Chen, Yue   (Project Coordinator (PC))

Professor Huang Mingxin   (Co-principal investigator)

Feng ShienPing   (Co-Investigator)

Professor Ki Dongkeun   (Co-principal investigator)

Zhou Yanguang   (Co-Investigator)

Liu Qi   (Co-Investigator)

36

2023-06-30

4038240

Zintl-related compounds for enhanced energy efficiency

Transport property; energy conversion; Zintl phase

PhysicsMaterials Sciences

Physical Sciences (P)

C7002-22Y

Collaborative Research Fund (CRF) - Group Research Project 2022/2023

2022

On-going

1. In this project, we propose to perform a combined experimental and theoretical study of the transport properties of Zintl-related compounds and the energy conversion efficiency of corresponding devices. A new theoretical framework incorporating anharmonic lattice dynamics will be developed to reveal the electron-phonon coupling mechanism. The objectives of the proposed project are listed below. 2. Objective 1: High-throughput screening of promising Zintl-related compounds for energy conversion applications will be carried out using machine learning algorithms. Selected compounds will be thoroughly investigated based on rigorous computation of the electrical and thermal transport properties at the quantum mechanical level. 3. Objective 2: A new theoretical framework will be developed for computing electron-phonon coupling and the electronic relaxation time that incorporates the effects of anharmonic lattice dynamics. The new theoretical insights obtained will help elucidate the electrical and thermal transport mechanisms in Zintl-related compounds. 4. Objective 3: To verify the theoretical results, experimental studies of the carrier properties, lattice dynamics, and electrical and thermal transport properties will be performed. We will develop a synergistic approach to optimize the energy conversion efficiency based on defect, band structure and pressure engineering. 5. Objective 4: The phase stability and mechanical properties of the newly developed Zintl-related compounds and the interface materials will be investigated to optimize the performance of energy conversion devices, which will pave the way for real-world applications.