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Electronic structure and optoelectronic properties of MoS2/FePd2Te2 heterojunction based on first principles. / Cao, Xinrui ; Liu, Yang ; Андреева, Татьяна Анатольевна; Ма, Сюй; Gao, Xuan ; Zhan, Fuchun .

в: Chemical Physics Letters, Том 878, 142317, 11.2025.

Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование

Harvard

Cao, X, Liu, Y, Андреева, ТА, Ма, С, Gao, X & Zhan, F 2025, 'Electronic structure and optoelectronic properties of MoS2/FePd2Te2 heterojunction based on first principles', Chemical Physics Letters, Том. 878, 142317. https://doi.org/10.1016/j.cplett.2025.142317

APA

Cao, X., Liu, Y., Андреева, Т. А., Ма, С., Gao, X., & Zhan, F. (2025). Electronic structure and optoelectronic properties of MoS2/FePd2Te2 heterojunction based on first principles. Chemical Physics Letters, 878, [142317]. https://doi.org/10.1016/j.cplett.2025.142317

Vancouver

Cao X, Liu Y, Андреева ТА, Ма С, Gao X, Zhan F. Electronic structure and optoelectronic properties of MoS2/FePd2Te2 heterojunction based on first principles. Chemical Physics Letters. 2025 Нояб.;878. 142317. https://doi.org/10.1016/j.cplett.2025.142317

Author

Cao, Xinrui ; Liu, Yang ; Андреева, Татьяна Анатольевна ; Ма, Сюй ; Gao, Xuan ; Zhan, Fuchun . / Electronic structure and optoelectronic properties of MoS2/FePd2Te2 heterojunction based on first principles. в: Chemical Physics Letters. 2025 ; Том 878.

BibTeX

@article{970df7954dee49e1a48e384e59fc45e8,
title = "Electronic structure and optoelectronic properties of MoS2/FePd2Te2 heterojunction based on first principles",
abstract = "Two-dimensional van der Waals heterostructures combining MoS2 and ferromagnetic FePd2Te2 are engineered via first-principles calculations. The heterojunction synergizes MoS2's tunable bandgap (1.66 eV) with FePd2Te2's in-plane magnetism, achieving 3.1× enhanced visible-infrared absorption and 40 % reduced interfacial resistance. Electron transfer from FePd2Te2 (3.935 eV) to MoS₂ (5.265 eV) forms a built-in electric field, driving efficient carrier separation. Orbital hybridization between Mo-d and Fe-d states induces metallic behavior (work function: 4.298 eV), while suppressed energy loss (16.76 eV) ensures interfacial stability. This work provides a roadmap for designing high-performance optoelectronic devices, including photodetectors, solar cells, and magneto-optic systems.",
keywords = "FePd2Te2, First-principles calculations, Heterojunction, MoS2",
author = "Xinrui Cao and Yang Liu and Андреева, {Татьяна Анатольевна} and Сюй Ма and Xuan Gao and Fuchun Zhan",
year = "2025",
month = nov,
doi = "10.1016/j.cplett.2025.142317",
language = "English",
volume = "878",
journal = "Chemical Physics Letters",
issn = "0009-2614",
publisher = "Elsevier",

}

RIS

TY - JOUR

T1 - Electronic structure and optoelectronic properties of MoS2/FePd2Te2 heterojunction based on first principles

AU - Cao, Xinrui

AU - Liu, Yang

AU - Андреева, Татьяна Анатольевна

AU - Ма, Сюй

AU - Gao, Xuan

AU - Zhan, Fuchun

PY - 2025/11

Y1 - 2025/11

N2 - Two-dimensional van der Waals heterostructures combining MoS2 and ferromagnetic FePd2Te2 are engineered via first-principles calculations. The heterojunction synergizes MoS2's tunable bandgap (1.66 eV) with FePd2Te2's in-plane magnetism, achieving 3.1× enhanced visible-infrared absorption and 40 % reduced interfacial resistance. Electron transfer from FePd2Te2 (3.935 eV) to MoS₂ (5.265 eV) forms a built-in electric field, driving efficient carrier separation. Orbital hybridization between Mo-d and Fe-d states induces metallic behavior (work function: 4.298 eV), while suppressed energy loss (16.76 eV) ensures interfacial stability. This work provides a roadmap for designing high-performance optoelectronic devices, including photodetectors, solar cells, and magneto-optic systems.

AB - Two-dimensional van der Waals heterostructures combining MoS2 and ferromagnetic FePd2Te2 are engineered via first-principles calculations. The heterojunction synergizes MoS2's tunable bandgap (1.66 eV) with FePd2Te2's in-plane magnetism, achieving 3.1× enhanced visible-infrared absorption and 40 % reduced interfacial resistance. Electron transfer from FePd2Te2 (3.935 eV) to MoS₂ (5.265 eV) forms a built-in electric field, driving efficient carrier separation. Orbital hybridization between Mo-d and Fe-d states induces metallic behavior (work function: 4.298 eV), while suppressed energy loss (16.76 eV) ensures interfacial stability. This work provides a roadmap for designing high-performance optoelectronic devices, including photodetectors, solar cells, and magneto-optic systems.

KW - FePd2Te2

KW - First-principles calculations

KW - Heterojunction

KW - MoS2

UR - https://www.mendeley.com/catalogue/2db012fa-3676-372a-97ee-580dc185ff80/

U2 - 10.1016/j.cplett.2025.142317

DO - 10.1016/j.cplett.2025.142317

M3 - Article

VL - 878

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

M1 - 142317

ER -

ID: 141245954