Tuning the electronic properties of Ti-MoS2 contacts through introducing vacancies in monolayer MoS2
Tuning the electronic properties of Ti-MoS2 contacts through introducing vacancies in monolayer MoS2
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通过在单层 MoS2 中引入空位来调节 Ti-MoS2 接触的电子特性
DOI：
10.1039/c5cp00008d
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发表时间：
2015-03-14
影响因子：
3.3
通讯作者：
Liu, Zheng-tang
中科院分区：
文献类型：
--
作者：
Feng, Li-ping;Su, Jie;Liu, Zheng-tang
利用第一性原理计算研究了单层MoS 2中空位对Ti-MoS 2顶接触电子性质的影响。在Ti-MoS 2顶接触中，Mo空位比S空位更容易形成，特别是在氧化条件下。Mo空位消除了Ti-MoS 2顶部接触的肖特基势垒，S空位将肖特基势垒从0.28 eV降低到0.15 eV。Mo空位有利于获得高质量的p型Ti-MoS 2顶部接触，而S空位有利于获得高质量的n型Ti-MoS 2顶部接触。此外，缺陷Ti-MoS 2顶接触具有更强的偶极子层，更高的电位阶跃和更多的转移电荷比一个完美的。Ti-MoS 2顶部接触的电子性质可以通过单层MoS 2中的本征空位来调节。我们的研究结果提供了重要的见解，为未来的设计和制造的新型纳米电子器件与单层二硫化钼。
The effect of vacancies in monolayer MoS2 on the electronic properties of a Ti-MoS2 top contact has been investigated using first-principles calculations. A Mo-vacancy is easier to form than a S-vacancy in a Ti-MoS2 top contact, especially under oxidation conditions. A Mo-vacancy eliminates the Schottky barrier of the Ti-MoS2 top contact, and a S-vacancy reduces the Schottky barrier from 0.28 to 0.15 eV. Mo-vacancies are beneficial for obtaining a high quality p-type Ti-MoS2 top contact, whereas S-vacancies are favorable to achieve a high quality n-type Ti-MoS2 top contact. Moreover, defective Ti-MoS2 top contacts have stronger dipole layers, a higher potential step and more transferred charges than a perfect ones. The electronic properties of Ti-MoS2 top contacts can be tuned by intrinsic vacancies in monolayer MoS2. Our findings provide important insights into the future design and fabrication of novel nanoelectronic devices with monolayer MoS2.