The strain regulated physical properties of PbI2/g-C3N4for potential optoelectronic device
© 2024 IOP Publishing Ltd..
The van der Waals (vdW) heterostructures of Z-scheme PbI2/g-C3N4with an indirect bandgap have gained much attention in recent years due to their unique properties and potential applications in various fields. However, the optoelectronic characteristics and strain-modulated effects are not yet fully understood. By considering this, six stacking models of PbI2/g-C3N4are proposed and the stablest structure is selected for further investigation. The uniaxial and biaxial strains (-10%-10%) regulated band arrangement, charge distribution, optical absorption in the framework of density functional theory are systematically explored. The compressive uniaxial strain of -8.55% changes the band type from II→I, and the biaxial strains of -7.12%, -5.25%, 8.91% change the band type in a way of II→I→II→I, acting like the 'band-pass filter'. The uniaxial strains except -10% compressive strain, and the -6%, -4%, 2%, 4%, 10% biaxial strains will enhance the light absorption of PbI2/g-C3N4. The exerted strains on PbI2/g-C3N4generate different power conversion efficiency (ηPCE) values ranging from 3.64% to 25.61%, and the maximumηPCEis generated by -6% biaxial strain. The results of this study will pave the way for the development of new electronic and optoelectronic materials with customized properties in photocatalytic field and optoelectronic devices.
| Medienart: |
E-Artikel |
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| Erscheinungsjahr: |
2024 |
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| Erschienen: |
2024 |
| Enthalten in: |
Zur Gesamtaufnahme - volume:36 |
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| Enthalten in: |
Journal of physics. Condensed matter : an Institute of Physics journal - 36(2024), 25 vom: 27. März |
| Sprache: |
Englisch |
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| Beteiligte Personen: |
Chen, Xiunan [VerfasserIn] |
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| Links: |
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| Themen: |
Band arrangement |
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| Anmerkungen: |
Date Revised 27.03.2024 published: Electronic Citation Status PubMed-not-MEDLINE |
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| doi: |
10.1088/1361-648X/ad33ef |
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| funding: |
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| Förderinstitution / Projekttitel: |
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NLM369740866 |
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| 520 | |a The van der Waals (vdW) heterostructures of Z-scheme PbI2/g-C3N4with an indirect bandgap have gained much attention in recent years due to their unique properties and potential applications in various fields. However, the optoelectronic characteristics and strain-modulated effects are not yet fully understood. By considering this, six stacking models of PbI2/g-C3N4are proposed and the stablest structure is selected for further investigation. The uniaxial and biaxial strains (-10%-10%) regulated band arrangement, charge distribution, optical absorption in the framework of density functional theory are systematically explored. The compressive uniaxial strain of -8.55% changes the band type from II→I, and the biaxial strains of -7.12%, -5.25%, 8.91% change the band type in a way of II→I→II→I, acting like the 'band-pass filter'. The uniaxial strains except -10% compressive strain, and the -6%, -4%, 2%, 4%, 10% biaxial strains will enhance the light absorption of PbI2/g-C3N4. The exerted strains on PbI2/g-C3N4generate different power conversion efficiency (ηPCE) values ranging from 3.64% to 25.61%, and the maximumηPCEis generated by -6% biaxial strain. The results of this study will pave the way for the development of new electronic and optoelectronic materials with customized properties in photocatalytic field and optoelectronic devices | ||
| 650 | 4 | |a Journal Article | |
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| 650 | 4 | |a electronic property | |
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| 650 | 4 | |a optical absorption | |
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| 700 | 1 | |a Huang, Yuhong |e verfasserin |4 aut | |
| 700 | 1 | |a Deng, Zunyi |e verfasserin |4 aut | |
| 700 | 1 | |a Zhao, Haili |e verfasserin |4 aut | |
| 700 | 1 | |a Ma, Fei |e verfasserin |4 aut | |
| 700 | 1 | |a Zhang, Jianmin |e verfasserin |4 aut | |
| 700 | 1 | |a Wei, Xiumei |e verfasserin |4 aut | |
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