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Effects of different surface functionalization on the electronic properties and contact types of graphene/functionalized-GeC van der Waals heterostructures
Physical Chemistry Chemical Physics ( IF 2.9 ) Pub Date : 2020/03/13 , DOI: 10.1039/c9cp07009e Tuan V. Vu 1, 2, 3, 4, 5 , Tan Phat Dao 4, 5, 6, 7 , M. Idrees 8, 9, 10, 11 , Huynh V. Phuc 5, 12, 13, 14 , Nguyen N. Hieu 5, 15, 16, 17 , Nguyen T. T. Binh 5, 15, 16, 17 , Hoi B. Dinh 5, 8, 18, 19, 20 , B. Amin 8, 11, 21, 22 , Chuong V. Nguyen 5, 23, 24, 25
Physical Chemistry Chemical Physics ( IF 2.9 ) Pub Date : 2020/03/13 , DOI: 10.1039/c9cp07009e Tuan V. Vu 1, 2, 3, 4, 5 , Tan Phat Dao 4, 5, 6, 7 , M. Idrees 8, 9, 10, 11 , Huynh V. Phuc 5, 12, 13, 14 , Nguyen N. Hieu 5, 15, 16, 17 , Nguyen T. T. Binh 5, 15, 16, 17 , Hoi B. Dinh 5, 8, 18, 19, 20 , B. Amin 8, 11, 21, 22 , Chuong V. Nguyen 5, 23, 24, 25
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Constructing vertical heterostructures by placing graphene (Gr) on two-dimensional materials has recently emerged as an effective way to enhance the performance of nanoelectronic and optoelectronic devices. In this work, first principles calculations are employed to explore the structural and electronic properties of Gr/GeC and Gr/functionalized-GeC by H/F/Cl surface functionalization. Our results imply that the electronic properties of the Gr, GeC and all functionalized-GeC monolayers are well preserved in Gr/GeC and Gr/functionalized-GeC heterostructures, and the Gr/GeC heterostructure forms a p-type Schottky contact. Interestingly, we find that the p-type Schottky contact in Gr/GeC can be converted into the n-type one and into an n-type ohmic contact by H/F/Cl surface functionalization to form Gr/functionalized-GeC heterostructures. Furthermore, we find that electric fields and strain engineering can change both the Schottky barrier heights and the contact types of the Gr/functionalized-GeC vdWHs. These findings suggest that Gr/functionalized-GeC heterostructures can be considered as a promising candidate for designing high-performance optoelectronic and nanoelectronic devices.
中文翻译：
不同表面功能化对石墨烯/功能化GeC Van der Waals异质结构的电子性质和接触类型的影响
通过在二维材料上放置石墨烯（Gr）来构造垂直异质结构已成为增强纳米电子和光电器件性能的有效方法。在这项工作中，第一原理计算被用来探索通过H / F / Cl表面官能化的Gr / GeC和Gr /官能化的GeC的结构和电子性质。我们的结果表明，Gr / GeC和Gr /功能化GeC异质结构中可以很好地保留Gr，GeC和所有功能化GeC单层的电子性质，而Gr / GeC异质结构形成p型肖特基接触。有趣的是，我们发现通过H / F / Cl表面官能化可以将Gr / GeC中的p型肖特基接触转化为n型欧姆接触，并转化为n型欧姆接触，从而形成Gr /官能化的GeC异质结构。此外，我们发现电场和应变工程可以改变肖特基势垒高度和Gr /功能化GeC vdWHs的接触类型。这些发现表明，Gr /功能化GeC异质结构可以被认为是设计高性能光电和纳米电子器件的有前途的候选者。
更新日期：2020-04-15
中文翻译：
不同表面功能化对石墨烯/功能化GeC Van der Waals异质结构的电子性质和接触类型的影响
通过在二维材料上放置石墨烯（Gr）来构造垂直异质结构已成为增强纳米电子和光电器件性能的有效方法。在这项工作中，第一原理计算被用来探索通过H / F / Cl表面官能化的Gr / GeC和Gr /官能化的GeC的结构和电子性质。我们的结果表明，Gr / GeC和Gr /功能化GeC异质结构中可以很好地保留Gr，GeC和所有功能化GeC单层的电子性质，而Gr / GeC异质结构形成p型肖特基接触。有趣的是，我们发现通过H / F / Cl表面官能化可以将Gr / GeC中的p型肖特基接触转化为n型欧姆接触，并转化为n型欧姆接触，从而形成Gr /官能化的GeC异质结构。此外，我们发现电场和应变工程可以改变肖特基势垒高度和Gr /功能化GeC vdWHs的接触类型。这些发现表明，Gr /功能化GeC异质结构可以被认为是设计高性能光电和纳米电子器件的有前途的候选者。
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