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中国物理学会期刊

电场对graphene/InSe范德瓦耳斯异质结肖特基势垒的调控

CSTR: 32037.14.aps.69.20191987

Tuning Schottky barrier in graphene/InSe van der Waals heterostructures by electric field

CSTR: 32037.14.aps.69.20191987
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  • 半导体与金属接触是制作纳电子和光电子器件时非常重要的问题, 接触类型对器件的功能实现和性能影响很大. 为了制备高性能多功能化器件, 就必须对界面处的势垒高度和接触类型进行调控. 采用基于密度泛函理论的第一性原理计算研究了外电场作用下graphene/InSe范德瓦耳斯异质结的电子结构. 计算结果表明异质结中的graphene和InSe保留了各自的本征电子性质, 在界面处形成了欧姆接触. 外电场可以有效调控graphene/InSe异质结中的肖特基势垒, 不但可以调控肖特基势垒的高度, 而且可以调控界面接触类型. 外电场还可以有效调控graphene和InSe界面电荷转移的数量和方向.

     

    The contacts between semiconductor and metal are vital in the fabrication of nano electronic and optoelectronic devices. The contact type has a great influence on the function realization and performance of the device. In order to prepare multifunctional devices with high performance, it is necessary to modulate the barrier height and contact type at the interface. First-principles calculations based on the density functional theory (DFT) are implemented in the VASP package. The generalized gradient approximation of Perdew, Burke, and Ernzerhof (GGA-PBE) with van der Waals (vdW) correction proposed by Grimme (DFT-D3) is chosen due to its good description of long-range vdW interactions. It is demonstrated that weak vdW interactions dominate between graphene and InSe with their intrinsic electronic properties preserved. We find that the n-type ohmic contact is formed at the graphene/InSe interface with the Fermi level through the conduction band of InSe (ΦBn < 0). The Fermi level of graphene/InSe heterostructure moves down to below the Dirac point of graphene layer, which results in p-type (hole) doping in graphene. Moreover, the external electric field is effective to tune the Schottky barrier, which can control not only the Schottky barrier height but also the type of contact. With the negative external electric field varying from 0 to –1 V/nm, the conduction band minimum of InSe below the Fermi level declines gradually but the n-type ohmic contact is still preserved. Nevertheless, with the positive external electric field varying from 0 to 0.8 V/nm, the conduction band minimum of InSe shifts upward and across the Fermi level, the conduction band minimum of InSe is closer to the Fermi level than the valence band maximum, which indicates that the n-type Schottky contact is formed. The Fermi level moves from the the conduction band minimum to the valence band maximum of InSe when the positive external electric field increases from 0.8 V/nm to 2 V/nm. The n-type Schottky barrier height exceeds the p-type Schottky barrier height gradually, which demonstrates that the positive external electric field transforms the n-type Schottky contact into the p-type Schottky contact at the graphene/InSe interface. When the positive external electric field exceeds 2 V/nm, the valence band of InSe moves upward and cross the Fermi level (ΦBp < 0), the ohmic contact is obtained again. Meanwhile, p-type (hole) doping in graphene is enhanced under negative external electric field and a large positive external electric field is required to achieve n-type (electron) doping in graphene. The external electric field can control not only the amount of charge transfer but also the direction of charge transfer at the graphene/InSe interface.

     

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