Ab Initio Transfer Length Method Simulations of Tunneling Limits in 2D Semiconductors
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| Format: | Preprint |
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2026
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| _version_ | 1866908887647518720 |
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| author | Kim, Tae Hyung Lee, Juho Kim, Yong-Hoon |
| author_facet | Kim, Tae Hyung Lee, Juho Kim, Yong-Hoon |
| contents | As semiconductor devices approach the sub-2 nm technology node, identifying the quantum-mechanical limits of contact-resistance scaling becomes imperative; however, the transition from thermionic emission to direct tunneling in this deep nanoscale regime remains experimentally inaccessible and theoretically undefined. Herein, we present a systematic first-principles framework to characterize metal/2D-semiconductor interfaces at the atomic scale and identify their intrinsic contact resistance and tunneling limits. Based on large-scale multi-space density functional theory calculations, we perform ab initio transmission line model (TLM) analyses for monolayer MoS2 contacted by Sc, Ag, Au, and Pd electrodes in both top-contact and edge-contact geometries. This computational procedure reveals a universal transition in resistance scaling from metal-induced gap states-mediated direct tunneling in the sub-10 nm regime to thermionic emission at longer channel lengths. The resulting transition length provides a rigorous first-principles measure of the critical tunneling length, establishing a physically grounded metric for assessing contact quality and the source-to-drain tunneling limit of 2D ballistic transistors. Using the ab initio TLM method, we further identify optimal contact strategies-top contact with low-work-function metals for n-type operation and edge contact with high-work-function metals for p-type operation. Our study introduces a general computational framework for evaluating and comparing 2D semiconductor contacts and offers practical guidelines for engineering low-resistance, scalable contact technologies for next-generation 2D transistors. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2603_14296 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | Ab Initio Transfer Length Method Simulations of Tunneling Limits in 2D Semiconductors Kim, Tae Hyung Lee, Juho Kim, Yong-Hoon Mesoscale and Nanoscale Physics Materials Science As semiconductor devices approach the sub-2 nm technology node, identifying the quantum-mechanical limits of contact-resistance scaling becomes imperative; however, the transition from thermionic emission to direct tunneling in this deep nanoscale regime remains experimentally inaccessible and theoretically undefined. Herein, we present a systematic first-principles framework to characterize metal/2D-semiconductor interfaces at the atomic scale and identify their intrinsic contact resistance and tunneling limits. Based on large-scale multi-space density functional theory calculations, we perform ab initio transmission line model (TLM) analyses for monolayer MoS2 contacted by Sc, Ag, Au, and Pd electrodes in both top-contact and edge-contact geometries. This computational procedure reveals a universal transition in resistance scaling from metal-induced gap states-mediated direct tunneling in the sub-10 nm regime to thermionic emission at longer channel lengths. The resulting transition length provides a rigorous first-principles measure of the critical tunneling length, establishing a physically grounded metric for assessing contact quality and the source-to-drain tunneling limit of 2D ballistic transistors. Using the ab initio TLM method, we further identify optimal contact strategies-top contact with low-work-function metals for n-type operation and edge contact with high-work-function metals for p-type operation. Our study introduces a general computational framework for evaluating and comparing 2D semiconductor contacts and offers practical guidelines for engineering low-resistance, scalable contact technologies for next-generation 2D transistors. |
| title | Ab Initio Transfer Length Method Simulations of Tunneling Limits in 2D Semiconductors |
| topic | Mesoscale and Nanoscale Physics Materials Science |
| url | https://arxiv.org/abs/2603.14296 |