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Tailoring the Interfacial Band Offset by the Molecular Dipole Orientation for a Molecular Heterojunction Selector.

ABSTRACT: Understanding and designing interfacial band alignment in a molecular heterojunction provides a foundation for realizing its desirable electronic functionality. In this study, a tailored molecular heterojunction selector is implemented by controlling its interfacial band offset between the molecular self-assembled monolayer with opposite dipole orientations and the 2D semiconductor (1_L -MoS₂ or 1_L -WSe₂ ). The molecular dipole moment direction determines the direction of the band bending of the 2D semiconductors, affecting the dominant transport pathways upon voltage application. Notably, in the molecular heterostructure with 1_L -WSe₂ , the opposite rectification direction is observed depending on the molecular dipole moment direction, which does not hold for the case with 1_L -MoS₂ . In addition, the nonlinearity of the molecular heterojunction selector can be significantly affected by the molecular dipole moment direction, type of 2D semiconductor, and metal work function. According to the choice of these heterojunction constituents, the nonlinearity is widely tuned from 1.0 × 10¹ to 3.6 × 10⁴ for the read voltage scheme and from 0.4 × 10¹ to 2.0 × 10⁵ for the half-read voltage scheme, which can be scaled up to an ≈482 Gbit crossbar array.

SUBMITTER: Eo JS

PROVIDER: S-EPMC8564428 | biostudies-literature | 2021 Nov

REPOSITORIES: biostudies-literature

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Tailoring the Interfacial Band Offset by the Molecular Dipole Orientation for a Molecular Heterojunction Selector.

Eo Jung Sun JS Shin Jaeho J Yang Seunghoon S Jeon Takgyeong T Lee Jaeho J Choi Sanghyeon S Lee Chul-Ho CH Wang Gunuk G

Advanced science (Weinheim, Baden-Wurttemberg, Germany) 20210909 21

Understanding and designing interfacial band alignment in a molecular heterojunction provides a foundation for realizing its desirable electronic functionality. In this study, a tailored molecular heterojunction selector is implemented by controlling its interfacial band offset between the molecular self-assembled monolayer with opposite dipole orientations and the 2D semiconductor (1L -MoS2 or 1L -WSe2 ). The molecular dipole moment direction determin ...[more]

PMID: 34499429

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Project description:Ternary Cu2SnS3 (CTS) is an attractive nontoxic and earth-abundant absorber material with suitable optoelectronic properties for cost-effective photoelectrochemical applications. Herein, we report the synthesis of high-quality CTS nanoparticles (NPs) using a low-cost facile hot injection route, which is a very simple and nontoxic synthesis method. The structural, morphological, optoelectronic, and photoelectrochemical (PEC) properties and heterojunction band alignment of the as-synthesized CTS NPs have been systematically characterized using various state-of-the-art experimental techniques and atomistic first-principles density functional theory (DFT) calculations. The phase-pure CTS NPs confirmed by X-ray diffraction (XRD) and Raman spectroscopy analyses have an optical band gap of 1.1 eV and exhibit a random distribution of uniform spherical particles with size of approximately 15-25 nm as determined from high-resolution transmission electron microscopy (HR-TEM) images. The CTS photocathode exhibits excellent photoelectrochemical properties with PCE of 0.55% (fill factor (FF) = 0.26 and open circuit voltage (Voc) = 0.54 V) and photocurrent density of -3.95 mA/cm2 under AM 1.5 illumination (100 mW/cm2). Additionally, the PEC activities of CdS and ZnS NPs are investigated as possible photoanodes to create a heterojunction with CTS to enhance the PEC activity. CdS is demonstrated to exhibit a higher current density than ZnS, indicating that it is a better photoanode material to form a heterojunction with CTS. Consistently, we predict a staggered type-II band alignment at the CTS/CdS interface with a small conduction band offset (CBO) of 0.08 eV compared to a straddling type-I band alignment at the CTS/ZnS interface with a CBO of 0.29 eV. The observed small CBO at the type-II band aligned CTS/CdS interface points to efficient charge carrier separation and transport across the interface, which are necessary to achieve enhanced PEC activity. The facile CTS synthesis, PEC measurements, and heterojunction band alignment results provide a promising approach for fabricating next-generation Cu-based light-absorbing materials for efficient photoelectrochemical applications.

Dataset Information

Tailoring the Interfacial Band Offset by the Molecular Dipole Orientation for a Molecular Heterojunction Selector.

Publications

Tailoring the Interfacial Band Offset by the Molecular Dipole Orientation for a Molecular Heterojunction Selector.

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