An ab-initio investigation of MgGeN2/WS2 heterostructure in varied thickness

IF 4.2 3区工程技术 Q2 ENGINEERING, ELECTRICAL & ELECTRONIC Materials Science in Semiconductor Processing Pub Date : 2025-02-14 DOI:10.1016/j.mssp.2025.109363

Yi Yu , Qin Liu , Jiayi Sun , Min Pan , Man Jiang , Zean Tian , Chunfeng Hu , Qingguo Feng

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引用次数: 0

Abstract

The van der Waals heterojunction is a perspective approach since it can usually circumvent the shortcoming of the based components and retain their respective benefits. The weak interactions between the layers may also enable them revealing new promising physical properties. Therefore, in this work the structural and electronic properties of the MgGeN

_{2}

/WS

_{2}

heterostructures were systematically investigated using first-principles calculations. It showed that the formed heterostructures in different stackings can stabilize and mostly act as type-II heterojunctions, with an intrinsic electric field showing at the interface between MgGeN

_{2}

and WS

_{2}

layers. Different stacking models give varied band gaps, which ranges from 0.901 eV to 1.340 eV. Meanwhile, double the thickness of WS

_{2}

layer does not significantly change the band structure. Finally, the optical absorption spectra were calculated and discussed for potential applications, with an enhancement in visible range by forming heterojunction.

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来源期刊

Materials Science in Semiconductor Processing 工程技术-材料科学：综合

CiteScore

8.00

自引率

4.90%

发文量

780

审稿时长

42 days

期刊介绍： Materials Science in Semiconductor Processing provides a unique forum for the discussion of novel processing, applications and theoretical studies of functional materials and devices for (opto)electronics, sensors, detectors, biotechnology and green energy. Each issue will aim to provide a snapshot of current insights, new achievements, breakthroughs and future trends in such diverse fields as microelectronics, energy conversion and storage, communications, biotechnology, (photo)catalysis, nano- and thin-film technology, hybrid and composite materials, chemical processing, vapor-phase deposition, device fabrication, and modelling, which are the backbone of advanced semiconductor processing and applications. Coverage will include: advanced lithography for submicron devices; etching and related topics; ion implantation; damage evolution and related issues; plasma and thermal CVD; rapid thermal processing; advanced metallization and interconnect schemes; thin dielectric layers, oxidation; sol-gel processing; chemical bath and (electro)chemical deposition; compound semiconductor processing; new non-oxide materials and their applications; (macro)molecular and hybrid materials; molecular dynamics, ab-initio methods, Monte Carlo, etc.; new materials and processes for discrete and integrated circuits; magnetic materials and spintronics; heterostructures and quantum devices; engineering of the electrical and optical properties of semiconductors; crystal growth mechanisms; reliability, defect density, intrinsic impurities and defects.