Role of metal–semiconductor contacts on the performance of \(\hbox {MoS}_2\) field-effect transistor: an atomistic study

IF 2.2 4区工程技术 Q3 ENGINEERING, ELECTRICAL & ELECTRONIC

Journal of Computational Electronics Pub Date : 2025-04-12 DOI:10.1007/s10825-025-02309-2

Ankur Garg, Somit Sharma, Avirup Dasgupta

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引用次数: 0

Abstract

Selecting the perfect contact for the two-dimensional (2D) material-based field-effect transistor (FET) is a big challenge. The Schottky barrier arises at the metal–semiconductor contact interface from Fermi-level pinning (FLP) near the semiconductor conduction or valence band, a bottleneck in designing the FET structure. Therefore, metal–semiconductor contact is of great interest in understanding electronic device performance. This paper performs atomistic device simulations for optimal contact performance using titanium (Ti), molybdenum (Mo), gold (Au), and palladium (Pd) as a metal with monolayer \(\hbox {MoS}_2\) as a channel region. The atomistic simulation includes density functional theory (DFT), maximally localized Wannier function (MLWF), and nonequilibrium Green’s function (NEGF) quantum transport for charge carriers. The FET device with Mo and Pd contact demonstrates n-type device characteristics, while Ti and Au show Schottky contact with p-type device behavior, respectively. In addition, the contact material with low work function demonstrates negative differential resistance (NDR) in the device output characteristics. Here, our study observed that the contact performance and device behavior can be completely predicted with the combination of FLP, orbital overlap, energy band diagram, and transmission spectrum. This study can be used to understand the contact performance for next technology nodes, which is still a critical issue in 2D material-based devices.

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金属-半导体接触对（\hbox {MoS}_2\）场效应晶体管性能的作用：原子研究

为基于二维（2D）材料的场效应晶体管（FET）选择完美的触点是一项巨大的挑战。金属-半导体接触界面上的肖特基势垒产生于半导体导带或价带附近的费米级针销（FLP），这是设计场效应晶体管结构的一个瓶颈。因此，金属-半导体接触在了解电子器件性能方面具有重要意义。本文以钛（Ti）、钼（Mo）、金（Au）和钯（Pd）为金属，以单层（\hbox {MoS}_2\）为沟道区，对最佳接触性能进行了原子论器件模拟。原子模拟包括电荷载流子的密度泛函理论（DFT）、最大局部万尼函数（MLWF）和非平衡格林函数（NEGF）量子传输。采用 Mo 和 Pd 接触的 FET 器件显示出 n 型器件特性，而采用 Ti 和 Au 接触的器件则分别显示出 Schottky 接触和 p 型器件特性。此外，具有低功函数的接触材料在器件输出特性上表现出负微分电阻（NDR）。在此，我们的研究观察到，结合 FLP、轨道重叠、能带图和透射谱，可以完全预测接触性能和器件行为。这项研究可用于了解下一个技术节点的接触性能，而这仍是基于二维材料的器件中的一个关键问题。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Journal of Computational Electronics ENGINEERING, ELECTRICAL & ELECTRONIC-PHYSICS, APPLIED

CiteScore

4.50

自引率

4.80%

发文量

142

审稿时长

>12 weeks

期刊介绍： he Journal of Computational Electronics brings together research on all aspects of modeling and simulation of modern electronics. This includes optical, electronic, mechanical, and quantum mechanical aspects, as well as research on the underlying mathematical algorithms and computational details. The related areas of energy conversion/storage and of molecular and biological systems, in which the thrust is on the charge transport, electronic, mechanical, and optical properties, are also covered. In particular, we encourage manuscripts dealing with device simulation; with optical and optoelectronic systems and photonics; with energy storage (e.g. batteries, fuel cells) and harvesting (e.g. photovoltaic), with simulation of circuits, VLSI layout, logic and architecture (based on, for example, CMOS devices, quantum-cellular automata, QBITs, or single-electron transistors); with electromagnetic simulations (such as microwave electronics and components); or with molecular and biological systems. However, in all these cases, the submitted manuscripts should explicitly address the electronic properties of the relevant systems, materials, or devices and/or present novel contributions to the physical models, computational strategies, or numerical algorithms.