Ferroelectric polarization reversals in C2N/α-In2Se3 van der Waals heterostructures: a conversion from the traditional type-II to S-scheme
Introduction: Ferroelectric substances, characterized by inherent spontaneous polarization, can boost photocatalytic efficiency by facilitating the separation of photogenerated carriers. However, conventional photocatalysts with perovskite-class ferroelectricity are generally constrained by their 3D...
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| Format: | Article |
| Language: | English |
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Frontiers Media S.A.
2023-09-01
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| Series: | Frontiers in Chemistry |
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| Online Access: | https://www.frontiersin.org/articles/10.3389/fchem.2023.1278370/full |
| _version_ | 1797679260097314816 |
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| author | Yongle Zhong |
| author_facet | Yongle Zhong |
| author_sort | Yongle Zhong |
| collection | DOAJ |
| description | Introduction: Ferroelectric substances, characterized by inherent spontaneous polarization, can boost photocatalytic efficiency by facilitating the separation of photogenerated carriers. However, conventional photocatalysts with perovskite-class ferroelectricity are generally constrained by their 3D arrangement, leading to less accessible active sites for catalysis and a smaller specific surface area compared to a 2D layout.Methods: In my research, I developed a 2D ferroelectric heterostructure consisting of C2N/α-In2Se3. I performed first-principle calculations on the 2D C2N/α-In2Se3 heterostructure, specifically varying the out-of-plane ferroelectric polarization directions. I primarily focused on C2N/α-In2Se3 (I) and C2N/α-In2Se3 (II) heterostructures.Results: My findings revealed that reversing the ferroelectric polarization of the 2D α-In2Se3 layer in the heterostructures led to a transition from the conventional type-II [C2N/α-In2Se3 (I)] to an S-scheme [C2N/α-In2Se3 (II)]. The S-scheme heterostructure [C2N/α-In2Se3 (II)] demonstrated a high optical absorption rate of 17% in visible light, marking it as a promising photocatalytic material.Discussion: This research underscores the significance of ferroelectric polarization in facilitating charge transfer within heterogeneous structures. It provides a theoretical perspective for developing enhanced S-scheme photocatalysts, highlighting the potential of 2D ferroelectric heterostructures in photocatalytic applications. |
| first_indexed | 2024-03-11T23:11:56Z |
| format | Article |
| id | doaj.art-dc89ef69858b45c09a1c55aa9eff3dd8 |
| institution | Directory Open Access Journal |
| issn | 2296-2646 |
| language | English |
| last_indexed | 2024-03-11T23:11:56Z |
| publishDate | 2023-09-01 |
| publisher | Frontiers Media S.A. |
| record_format | Article |
| series | Frontiers in Chemistry |
| spelling | doaj.art-dc89ef69858b45c09a1c55aa9eff3dd82023-09-21T08:28:40ZengFrontiers Media S.A.Frontiers in Chemistry2296-26462023-09-011110.3389/fchem.2023.12783701278370Ferroelectric polarization reversals in C2N/α-In2Se3 van der Waals heterostructures: a conversion from the traditional type-II to S-schemeYongle ZhongIntroduction: Ferroelectric substances, characterized by inherent spontaneous polarization, can boost photocatalytic efficiency by facilitating the separation of photogenerated carriers. However, conventional photocatalysts with perovskite-class ferroelectricity are generally constrained by their 3D arrangement, leading to less accessible active sites for catalysis and a smaller specific surface area compared to a 2D layout.Methods: In my research, I developed a 2D ferroelectric heterostructure consisting of C2N/α-In2Se3. I performed first-principle calculations on the 2D C2N/α-In2Se3 heterostructure, specifically varying the out-of-plane ferroelectric polarization directions. I primarily focused on C2N/α-In2Se3 (I) and C2N/α-In2Se3 (II) heterostructures.Results: My findings revealed that reversing the ferroelectric polarization of the 2D α-In2Se3 layer in the heterostructures led to a transition from the conventional type-II [C2N/α-In2Se3 (I)] to an S-scheme [C2N/α-In2Se3 (II)]. The S-scheme heterostructure [C2N/α-In2Se3 (II)] demonstrated a high optical absorption rate of 17% in visible light, marking it as a promising photocatalytic material.Discussion: This research underscores the significance of ferroelectric polarization in facilitating charge transfer within heterogeneous structures. It provides a theoretical perspective for developing enhanced S-scheme photocatalysts, highlighting the potential of 2D ferroelectric heterostructures in photocatalytic applications.https://www.frontiersin.org/articles/10.3389/fchem.2023.1278370/fullferroelectric polarization reversalsemiconductorheterostructureS-schemefirst-principle calculations |
| spellingShingle | Yongle Zhong Ferroelectric polarization reversals in C2N/α-In2Se3 van der Waals heterostructures: a conversion from the traditional type-II to S-scheme Frontiers in Chemistry ferroelectric polarization reversal semiconductor heterostructure S-scheme first-principle calculations |
| title | Ferroelectric polarization reversals in C2N/α-In2Se3 van der Waals heterostructures: a conversion from the traditional type-II to S-scheme |
| title_full | Ferroelectric polarization reversals in C2N/α-In2Se3 van der Waals heterostructures: a conversion from the traditional type-II to S-scheme |
| title_fullStr | Ferroelectric polarization reversals in C2N/α-In2Se3 van der Waals heterostructures: a conversion from the traditional type-II to S-scheme |
| title_full_unstemmed | Ferroelectric polarization reversals in C2N/α-In2Se3 van der Waals heterostructures: a conversion from the traditional type-II to S-scheme |
| title_short | Ferroelectric polarization reversals in C2N/α-In2Se3 van der Waals heterostructures: a conversion from the traditional type-II to S-scheme |
| title_sort | ferroelectric polarization reversals in c2n α in2se3 van der waals heterostructures a conversion from the traditional type ii to s scheme |
| topic | ferroelectric polarization reversal semiconductor heterostructure S-scheme first-principle calculations |
| url | https://www.frontiersin.org/articles/10.3389/fchem.2023.1278370/full |
| work_keys_str_mv | AT yonglezhong ferroelectricpolarizationreversalsinc2nain2se3vanderwaalsheterostructuresaconversionfromthetraditionaltypeiitosscheme |