期刊
ACS APPLIED NANO MATERIALS
卷 2, 期 8, 页码 4717-4726出版社
AMER CHEMICAL SOC
DOI: 10.1021/acsanm.9b00200
关键词
quantum transport simulations; Schottky barrier; field-effect transistor; monolayer MoS2; Fermi level pinning
资金
- National Natural Science Foundation of China [11674005, 11664026, 51572296, U1662113]
- Ministry of Science and Technology of China [2016YFB0700600, 2016YFA0301300]
- Fundamental Research Funds for the Central Universities [15CX08005A, 17CX06029, 19CX05002A]
- Scientific Research and Technology Development Project of Petrochina Co., LTD [2016B-2004(GF)]
- China Postdoctoral Science Foundation [2018M642721]
- Taishan Scholar Project
Owing to its promising electronic application of monolayer (ML) MoS2, ML MoS2-metal contacts have been widely explored. The experiments reveal a very strong Fermi level pinning, and the corresponding pinning factor is about 0.1 [Nature 2018, 5.57, 696-700], but all the existing calculations give a larger pinning factor of about 0.3. Such an apparent discrepancy is attributed to the defects in samples. In this paper, the Schottky barriers are reexamined in the pristine ML MoS2 field-effect transistors (FETs) with a series of metal electrodes (Au, Pt, Ag, Ti, Cr, Pd, Ni, and ML CCr2) by using ab initio quantum transport simulation. The Schottky barrier heights obtained from our ab initio quantum transport simulation are in better agreement with those observed in experiments for Au and Pt electrodes, and the calculated pinning factor is also improved. Our work highlights the importance of the inclusion of the coupling between the electrode and channel in determining the pinning behavior. Hence, ab initio quantum transport simulation is an improved method to determine the SBH and the pinning factor in low-dimensional semiconductor FETs.
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