Charge doping in graphene on thermodynamically preferred BiFeO3(0001) polar surfaces,Physical Chemistry Chemical Physics

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Charge doping in graphene on thermodynamically preferred BiFeO3(0001) polar surfaces
Physical Chemistry Chemical Physics ( IF 2.9 ) Pub Date : 2017-11-09 00:00:00 , DOI: 10.1039/c7cp06280j
Jian-Qing Dai _{1,

2,

3,

4} , Xiao-Ya Li _{1,

2,

3,

4} , Jie-Wang Xu _{1,

2,

3,

4}

Affiliation

For graphene/ferroelectric hybrid structures, the atomistic and electronic details of the interfaces are of crucial importance for charge doping in graphene. In this paper, we choose thermodynamically stable BiFeO₃(0001) surfaces to explore the adsorption behavior and charge doping effect in a graphene/BiFeO₃ system. By performing first-principles calculations, we find that both the adsorption behavior and charge doping effect show distinct characteristics for graphene adsorbed on the oppositely polarized BiFeO₃(0001) surfaces. We predict that n-type doping and p-type charge doping occur in graphene on the positive and negative BiFeO₃(0001) surfaces, respectively. The carrier density is estimated to be 10¹³ cm⁻² orders of magnitude. Our results reveal that the graphene/BiFeO₃ hybrid system is an intriguing candidate to make graphene-based field-effect transistors, whose p–n junctions can be made by patterning the domain structure of the BiFeO₃ substrate. Moreover, the graphene/BFO hybrid structure may display an outstanding photovoltaic effect due to the combination of the bulk photovoltaic effect of the BFO substrate and the optical transparency of the graphene electrode.

中文翻译：

在热力学上优选的BiFeO ₃（0001）极性表面上石墨烯中的电荷掺杂

对于石墨烯/铁电混合结构，界面的原子和电子细节对于石墨烯中的电荷掺杂至关重要。在本文中，我们选择热力学稳定的BiFeO ₃（0001）表面来研究在石墨烯/ BiFeO ₃系统中的吸附行为和电荷掺杂效应。通过执行第一性原理计算，我们发现，吸附行为和电荷掺杂效应均显示出在相反极化的BiFeO ₃（0001）表面上吸附的石墨烯具有明显的特性。我们预测在石墨烯的正和负BiFeO ₃（0001）表面分别发生n型掺杂和p型电荷掺杂。载流子密度估计为10 ¹³cm ^-2数量级。我们的研究结果表明，石墨烯/ BiFeO ₃混合系统是制造基于石墨烯的场效应晶体管的一个引人入胜的候选人，该晶体管的p–n结可以通过对BiFeO ₃衬底的畴结构进行图案化来制造。此外，由于BFO衬底的整体光伏效应和石墨烯电极的光学透明性的组合，石墨烯/ BFO混合结构可以显示出优异的光伏效应。

更新日期：2017-11-20

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