Strain dependent physical properties of the lead-free perovoskite ZnZrO3 for energy device applications

IF 2.1 4区物理与天体物理 Q3 PHYSICS, CONDENSED MATTER Solid State Communications Pub Date : 2025-01-17 DOI:10.1016/j.ssc.2025.115846

Mubashir Hussain , Farooq Ali , Hamid Ullah , Asghar Ali , Young-Han Shin , Khalid M. Elhindi

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Abstract

Using first principle calculations, we investigated the effects of strain (tensile and compressive) on optoelectronics and thermoelectric properties of ZnZrO₃. The unstrained ZnZrO₃ reveals an indirect band gap of 1.41 eV. The applied strain significantly tunes the band gap of ZnZrO₃. Interestingly, the applied strain (−7%) alters the indirect band gap nature ZnZrO₃ to the direct one, which could be quite remarkable for solar cell industry. Moreover, the sharp absorption peaks confirms the direct transition of electrons from valence to conduction band in the visible region and ultra-violet region. Furthermore, the ZnZrO₃ exhibits an appropriate band-edge alignment with the redox potential of water. Additionally, the applied strain enhances the zT of ZnZrO₃ from 3.54 to 3.78. Thus, based on our findings strain dependent ZnZrO₃ could open the routes to further investigation for optoelectronics, thermoelectric and photo-catalytic devices.

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来源期刊

Solid State Communications 物理-物理：凝聚态物理

CiteScore

3.40

自引率

4.80%

发文量

287

审稿时长

51 days

期刊介绍： Solid State Communications is an international medium for the publication of short communications and original research articles on significant developments in condensed matter science, giving scientists immediate access to important, recently completed work. The journal publishes original experimental and theoretical research on the physical and chemical properties of solids and other condensed systems and also on their preparation. The submission of manuscripts reporting research on the basic physics of materials science and devices, as well as of state-of-the-art microstructures and nanostructures, is encouraged. A coherent quantitative treatment emphasizing new physics is expected rather than a simple accumulation of experimental data. Consistent with these aims, the short communications should be kept concise and short, usually not longer than six printed pages. The number of figures and tables should also be kept to a minimum. Solid State Communications now also welcomes original research articles without length restrictions. The Fast-Track section of Solid State Communications is the venue for very rapid publication of short communications on significant developments in condensed matter science. The goal is to offer the broad condensed matter community quick and immediate access to publish recently completed papers in research areas that are rapidly evolving and in which there are developments with great potential impact.