Work

First‐Principles Investigations of Vibration Offsets Towards Efficient Energy Transfer: Case Study of ZnO and ZnS

Year: 2026

Type: article

Abstract: ABSTRACT While defect engineering is a pivotal strategy for enhancing zinc‐based battery performance, current approaches predominantly focus on electronic state modulation, ignoring the critical role of phonon kinetics and electron–phonon interactions in energy transfer. Herein, we employ first‐principles calculations to investigate the distinct lattice vibrational responses to anion vacancies in ZnO and ZnS systems. Our analysis reveals a fundamental divergence in phonon characteristics despite their crystallographic similarities. In ZnO, oxygen vacancies induce a heterogeneous phonon response characterized by simultaneous redshifts and blueshifts, resulting in a disordered phonon environment prone to incoherent scattering and internal energy dissipation. Conversely, sulfur vacancies in ZnS trigger a uniform and coherent redshift across the sulfur atoms. We propose that this constructive interference of lattice modes establishes a favorable channel for coherent phonon‐electron energy transfer, facilitating carrier transport while minimizing local thermal stress. These findings establish the defect‐induced phonon response as a novel descriptor for the rational design of high‐rate energy storage materials and provide theoretical guidance for the development of battery technologies.

Source: Battery energy

DOI: 10.1002/bte2.70095

Authors: Zikang Li, Yuqin Xiong, Kairui Jiang, Tong Wu, Baian Chen

Institutions: City University of Hong Kong, University of Maryland, College Park, Heilongjiang University

Language: English

Topic: Advanced battery technologies research

Subfield: Electrical and Electronic Engineering

Field: Engineering

Domain: Physical Sciences

SDG: Affordable and clean energy

Open Access status: gold

Estimated APC paid: $3,000