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  • 1
    Online Resource
    Online Resource
    Dramatically Enhanced Second Harmonic Generation in Janus Group‐III Chalcogenide Monolayers
    Wiley ; 2022
    In:  Advanced Optical Materials Vol. 10, No. 15 ( 2022-08)
    Details
    In: Advanced Optical Materials, Wiley, Vol. 10, No. 15 ( 2022-08)
    Abstract: 2D materials are excellent platforms for nonlinear optical (NLO) response, especially second harmonic generation (SHG), due to its large surface to volume ratio and sub‐nanometer thickness. The SHG susceptibility strongly relies on the symmetry of materials. Constructing Janus structures can break the out‐of‐plane mirror symmetry, bringing about asymmetric charge distribution and leading to a built‐in electric field. Consequently, SHG response along the out‐of‐plane direction can be improved. In the current work, combining first‐principles calculations with independent particle approximation, the SHG response of nine Janus group‐III chalcogenide monolayers (M 2 XX', MM'X 2 ) are systematically evaluated. Both extraordinary in‐plane and out‐of‐plane SHG response are revealed in all the Janus structures. Besides, cation MM'X 2 Janus structures exhibit systemically higher SHG response than that of anion M 2 XX’ due to stronger dipole. Among them, GaInTe 2 possesses extremely high out‐of‐plane SHG response with d 31 up to 10490.4 pm V −1 at photon energy (PE) of 4.7 eV, enabling promising applications in ultraviolet NLO devices. The SHG intensity polar plots from Janus structures display unusual rotational symmetry at different PEs allowed by the out‐of‐plane SHG components. This work provides theoretical guidelines for further experimental explorations in 2D group‐III monochalcogenide Janus structures and paves the way for their utilization in NLO devices.
    Type of Medium: Online Resource
    ISSN: 2195-1071 , 2195-1071
    URL: Issue
    URL: Article
    DOI: 10.1002/adom.v10.15
    DOI: 10.1002/adom.202200076
    Language: English
    Publisher: Wiley
    Publication Date: 2022
    detail.hit.zdb_id: 2708158-8
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  • 2
    Online Resource
    Online Resource
    In-plane CrI 2 /CrI 3 2D superlattices: novel electronic properties and strain induced phase transition
    Royal Society of Chemistry (RSC) ; 2022
    In:  Physical Chemistry Chemical Physics Vol. 24, No. 41 ( 2022), p. 25530-25536
    Details
    In: Physical Chemistry Chemical Physics, Royal Society of Chemistry (RSC), Vol. 24, No. 41 ( 2022), p. 25530-25536
    Abstract: Two-dimensional (2D) magnetic materials show promising applications in spintronic devices. Heterostructures and superlattices play an important role in property tuning and device design. Vertical heterostructures of 2D magnets have been widely studied while the study of in-plane heterostructures is quite limited. Here, based on density functional theory, we propose that a perfect CrI 2 /CrI 3 in-plane heterostructure or superlattice can be obtained via deposition of Cr atoms on the CrI 3 monolayer. Our results show that CrI 2 /CrI 3 superlattices are magnetic semiconductors with the magnetic order depending on the width of the CrI 2 ribbon. Interestingly, space charge separation exists in CrI 2 /CrI 3 superlattices independent of the width of CrI 2 and CrI 3 ribbons. Under appropriate excitation, holes accumulate in the CrI 2 part of the superlattice and 100% spin polarized electrons accumulate in the CrI 3 part. A 3% tensile strain on the superlattice will induce a phase transition of the CrI 2 part. Nevertheless, the space charge separation in the CrI 2 /CrI 3 superlattice occurs under tensile strain smaller than 6%. The tunable magnetic order and robust space charge separation indicate promising applications of CrI 2 /CrI 3 superlattices in spintronic devices.
    Type of Medium: Online Resource
    ISSN: 1463-9076 , 1463-9084
    URL: Article
    DOI: 10.1039/D2CP03059D
    Language: English
    Publisher: Royal Society of Chemistry (RSC)
    Publication Date: 2022
    detail.hit.zdb_id: 1476283-3
    detail.hit.zdb_id: 1476244-4
    detail.hit.zdb_id: 1460656-2
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  • 3
    Online Resource
    Online Resource
    Universal Zigzag Edge Reconstruction of an Phase Puckered Monolayer and Its Resulting Robust Spatial Charge Separation
    American Chemical Society (ACS) ; 2021
    In:  Nano Letters Vol. 21, No. 19 ( 2021-10-13), p. 8095-8102
    Details
    In: Nano Letters, American Chemical Society (ACS), Vol. 21, No. 19 ( 2021-10-13), p. 8095-8102
    Type of Medium: Online Resource
    ISSN: 1530-6984 , 1530-6992
    URL: Article
    URL: Article
    DOI: 10.1021/acs.nanolett.1c02461
    DOI: 10.1021/acs.nanolett.1c02461.s001
    Language: English
    Publisher: American Chemical Society (ACS)
    Publication Date: 2021
    detail.hit.zdb_id: 2048866-X
    SSG: 11
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  • 4
    Online Resource
    Online Resource
    Accurate electronic properties and non-linear optical response of two-dimensional MA2Z4
    Royal Society of Chemistry (RSC) ; 2021
    In:  Nanoscale Vol. 13, No. 10 ( 2021), p. 5479-5488
    Details
    In: Nanoscale, Royal Society of Chemistry (RSC), Vol. 13, No. 10 ( 2021), p. 5479-5488
    Type of Medium: Online Resource
    ISSN: 2040-3364 , 2040-3372
    URL: Article
    DOI: 10.1039/D0NR09146D
    Language: English
    Publisher: Royal Society of Chemistry (RSC)
    Publication Date: 2021
    detail.hit.zdb_id: 2515664-0
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  • 5
    Online Resource
    Online Resource
    High Mechanical Energy Storage Capacity of Ultranarrow Carbon Nanowires Bundles by Machine Learning Driving Predictions
    Wiley ; 2023
    In:  Advanced Energy and Sustainability Research
    Details
    In: Advanced Energy and Sustainability Research, Wiley
    Abstract: Energy storage and renewable energy sources are critical for addressing the growing global energy demand and reducing the negative environmental impacts of fossil fuels. Carbon nanomaterials are extensively explored as high reliable, reusable, and high‐density mechanical energy storage materials. In this context, machine learning techniques, specifically machine learning potentials (MLPs), are employed to explore the elastic properties of 1D carbon nanowires (CNWs) as a promising candidate for mechanical energy storage applications. The study focuses on the elastic energy storage properties of these CNWs, utilizing MLPs trained with data from first‐principles molecular dynamics simulations. It is found that these materials exhibit an exceptionally high tensile elastic energy storage capacity, with a maximum storage density ranging from 2262 to 2680 kJ kg −1 . Furthermore, it is discovered that some CNWs exhibit a superior torsional energy storage capacity compared to their tensile energy storage capacity. Overall, this research demonstrates the effectiveness of machine learning‐based computational approaches in accelerating the exploration and optimization of novel materials. It also highlights the potential of CNWs as promising candidates for future energy storage applications.
    Type of Medium: Online Resource
    ISSN: 2699-9412 , 2699-9412
    URL: Article
    DOI: 10.1002/aesr.202300112
    Language: English
    Publisher: Wiley
    Publication Date: 2023
    detail.hit.zdb_id: 3010017-3
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  • 6
    Online Resource
    Online Resource
    Reconstruction and stability of Fe 3 O 4 (001) surface: An investigation based on particle swarm optimization and machine learning
    IOP Publishing ; 2023
    In:  Chinese Physics B Vol. 32, No. 5 ( 2023-05-01), p. 056802-
    Details
    In: Chinese Physics B, IOP Publishing, Vol. 32, No. 5 ( 2023-05-01), p. 056802-
    Abstract: Magnetite nanoparticles show promising applications in drug delivery, catalysis, and spintronics. The surface of magnetite plays an important role in these applications. Therefore, it is critical to understand the surface structure of Fe 3 O 4 at atomic scale. Here, using a combination of first-principles calculations, particle swarm optimization (PSO) method and machine learning, we investigate the possible reconstruction and stability of Fe 3 O 4 (001) surface. The results show that besides the subsurface cation vacancy (SCV) reconstruction, an A layer with Fe vacancy (A-layer-V Fe ) reconstruction of the (001) surface also shows very low surface energy especially at oxygen poor condition. Molecular dynamics simulation based on the iron–oxygen interaction potential function fitted by machine learning further confirms the thermodynamic stability of the A-layer-V Fe reconstruction. Our results are also instructive for the study of surface reconstruction of other metal oxides.
    Type of Medium: Online Resource
    ISSN: 1674-1056
    URL: Article
    DOI: 10.1088/1674-1056/acb9e4
    Language: Unknown
    Publisher: IOP Publishing
    Publication Date: 2023
    detail.hit.zdb_id: 2412147-2
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  • 7
    Online Resource
    Online Resource
    Transition of CrI 2 from a two-dimensional network to one-dimensional chain at the monolayer limit
    Royal Society of Chemistry (RSC) ; 2021
    In:  Physical Chemistry Chemical Physics Vol. 23, No. 44 ( 2021), p. 25291-25297
    Details
    In: Physical Chemistry Chemical Physics, Royal Society of Chemistry (RSC), Vol. 23, No. 44 ( 2021), p. 25291-25297
    Abstract: Two-dimensional (2D) magnets show promising applications in spintronic devices and appeal increasing attention. CrI 2 , a counterpart of CrI 3 , is a magnetic van der Waals crystal. However, the structure of CrI 2 at the monolayer limit is not well studied. Here, based on the density functional theory, we revealed the relationship between different phases of CrI 2 monolayer and proposed a novel and stable chain structure. The one-dimensional (1D) CrI 2 chain is a ferromagnetic semiconductor with robust electronic properties against twisting and tensile strain. Interestingly, the CrI 2 chain exhibits superelasticity with a failure strain as large as 39%. In addition, both the magnetic moments on Cr atoms and the exchange energy increase with an increase in the tensile strain. Our results push magnetic ordering from 2D to 1D, which shows possible application prospects in magnetoelectric and spintronic devices.
    Type of Medium: Online Resource
    ISSN: 1463-9076 , 1463-9084
    URL: Article
    DOI: 10.1039/D1CP03789G
    Language: English
    Publisher: Royal Society of Chemistry (RSC)
    Publication Date: 2021
    detail.hit.zdb_id: 1476283-3
    detail.hit.zdb_id: 1476244-4
    detail.hit.zdb_id: 1460656-2
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  • 8
    Online Resource
    Online Resource
    The effects of intercalated environmental gas molecules on carrier dynamics in WSe 2 /WS 2 heterostructures
    Royal Society of Chemistry (RSC) ; 2023
    In:  Materials Horizons Vol. 10, No. 7 ( 2023), p. 2417-2426
    Details
    In: Materials Horizons, Royal Society of Chemistry (RSC), Vol. 10, No. 7 ( 2023), p. 2417-2426
    Abstract: Effective tuning of carrier dynamics in two-dimensional (2D) materials is significant for multi-scene device applications. Using first-principles and ab initio nonadiabatic molecular dynamics calculations, the kinetics of O 2 , H 2 O, and N 2 intercalation into 2D WSe 2 /WS 2 van der Waals heterostructures and its effect on carrier dynamics have been comprehensively explored. It is found that the O 2 molecule prefers to dissociate into atomic O atoms spontaneously after intercalation of WSe 2 /WS 2 heterostructures, whereas H 2 O and N 2 molecules remain intact. O 2 intercalation significantly speeds up the electron separation process, while H 2 O intercalation largely speeds up the hole separation process. The lifetime of excited carriers can be prolonged by O 2 or H 2 O or N 2 intercalations. These intriguing phenomena can be attributed to the effect of interlayer coupling, and the underlying physical mechanism for tuning the carrier dynamics is fully discussed. Our results provide useful guidance for the experimental design of 2D heterostructures for optoelectronic applications in photocatalysts and solar energy cells.
    Type of Medium: Online Resource
    ISSN: 2051-6347 , 2051-6355
    URL: Article
    DOI: 10.1039/D3MH00420A
    Language: English
    Publisher: Royal Society of Chemistry (RSC)
    Publication Date: 2023
    detail.hit.zdb_id: 2744250-0
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  • 9
    Online Resource
    Online Resource
    Robust Type‐II Band Alignment and Stacking‐Controlling Second Harmonic Generation in GaN/ZnO vdW Heterostructure
    Wiley ; 2024
    In:  Laser & Photonics Reviews Vol. 18, No. 2 ( 2024-02)
    Details
    In: Laser & Photonics Reviews, Wiley, Vol. 18, No. 2 ( 2024-02)
    Abstract: Most traditional 2D materials have small bandgaps, resulting in low laser damage thresholds and limiting their applications in the ultraviolet region. Recently experimentally synthesized 2D GaN and ZnO can be such candidates due to their wide bandgaps, high charge mobilities, and optical transparency. Here, the van der Waals heterostructure GaN/ZnO is predicted that can exhibit both wide bandgap and strong second harmonic generation (SHG) response by compelling simulations. The results show the heterostructure always exhibits type‐II band alignment under all probable stacking configurations. The out‐of‐plane SHG coefficients are up to 90 pm V −1 at 400 nm, comparable to those of MoS 2 and MoSe 2 and higher than most 3D crystals. Interestingly, the positions are enhanced with localized, symmetric, and stacking‐dependent features in the Brillouin zone. This peculiar momentum space behavior is originated from the relative strength of two distinct mechanisms contributing to the second‐order nonlinear optical (NLO) response, that is, a purely interband transition part and a mixed interband‐intraband contribution. Thus, this study proposes that GaN/ZnO heterostructure may be an efficient and high laser damage thresholds (LDTs) NLO material and an interesting platform for studying NLO optical properties.
    Type of Medium: Online Resource
    ISSN: 1863-8880 , 1863-8899
    URL: Issue
    URL: Article
    DOI: 10.1002/lpor.v18.2
    DOI: 10.1002/lpor.202300742
    Language: English
    Publisher: Wiley
    Publication Date: 2024
    detail.hit.zdb_id: 2266512-2
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  • 10
    Online Resource
    Online Resource
    Silicene on Substrates: A Way To Preserve or Tune Its Electronic Properties
    American Chemical Society (ACS) ; 2013
    In:  The Journal of Physical Chemistry C Vol. 117, No. 20 ( 2013-05-23), p. 10353-10359
    Details
    In: The Journal of Physical Chemistry C, American Chemical Society (ACS), Vol. 117, No. 20 ( 2013-05-23), p. 10353-10359
    Type of Medium: Online Resource
    ISSN: 1932-7447 , 1932-7455
    URL: Article
    DOI: 10.1021/jp311836m
    RVK:
    VA 5430.C
    Language: English
    Publisher: American Chemical Society (ACS)
    Publication Date: 2013
    detail.hit.zdb_id: 2256522-X
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