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

IF 4.6 3区工程技术 Q2 ENGINEERING, ELECTRICAL & ELECTRONIC Materials Science in Semiconductor Processing Pub Date : 2025-06-01 Epub 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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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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不同厚度MgGeN2/WS2异质结构的从头算研究

范德华异质结是一种透视的方法，因为它通常可以绕过基态元件的缺点而保留它们各自的优点。层之间的弱相互作用也可能使它们揭示出新的有希望的物理性质。因此，本文采用第一性原理计算系统地研究了MgGeN2/WS2异质结构的结构和电子特性。结果表明，不同堆叠方式形成的异质结均具有稳定性，且多为ii型异质结，在MgGeN2与WS2层的界面处存在本征电场。不同的叠加模式能得到不同的带隙，带隙范围在0.901 ~ 1.340 eV之间。同时，增加一倍的WS2层厚度不会显著改变带的结构。最后，计算并讨论了光学吸收光谱的潜在应用，并通过形成异质结来增强可见光范围。

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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.