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Research Article

Three-layer phosphorene-metal interfaces

Xiuying Zhang1,§, Yuanyuan Pan1,§, Meng Ye1, Ruge Quhe2, Yangyang Wang1,3, Ying Guo4, Han Zhang1, Yang Dan1, Zhigang Song1, Jingzhen Li1, Jinbo Yang1,5, Wanlin Guo6, Jing Lu1,5()
State Key Laboratory for Mesoscopic Physics and Department of PhysicsPeking UniversityBeijing100871China
State Key Laboratory of Information Photonics and Optical Communications and School of ScienceBeijing University of Posts and TelecommunicationsBeijing100876China
Nanophotonics and Optoelectronics Research CenterQian Xuesen Laboratory of Space TechnologyChina Academy of Space TechnologyBeijing100094China
School of Physics and Telecommunication EngineeringShaanxi Sci-Tech UniversityHanzhong723001China
Collaborative Innovation Center of Quantum MatterBeijing100871China
Key Laboratory for Intelligent Nano Materials and Devices of the Ministry of EducationNanjing University of Aeronautics and AstronauticsNanjing210016China

§ Xiuying Zhang and Yuanyuan Pan contributed equally to this work.

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Abstract

Phosphorene has attracted much attention recently as an alternative channel material in nanoscale electronic and optoelectronic devices due to its high carrier mobility and tunable direct bandgap. Compared with monolayer (ML) phosphorene, few-layer (FL) phosphorene is easier to prepare, is more stable in experiments, and is expected to form a smaller Schottky barrier height (SBH) at the phosphorene-metal interface. Using ab initio electronic structure calculations and quantum transport simulations, we perform a systematic study of the interfacial properties of three-layer (3L) phosphorene field effect transistors (FETs) contacted with several common metals (Al, Ag, Au, Cu, Ti, Cr, Ni, and Pd) for the first time. The SBHs obtained in the vertical direction from projecting the band structures of the 3L phosphorene-metal systems to the left bilayer (2L) phosphorenes are comparable with those obtained in the lateral direction from the quantum transport simulations for 2L phosphorene FETs. The quantum transport simulations for the 3L phosphorene FETs show that 3L phosphorene forms n-type Schottky contacts with electron SBHs of 0.16 and 0.28 eV in the lateral direction, when Ag and Cu are used as electrodes, respectively, and p-type Schottky contacts with hole SBHs of 0.05, 0.11, 0.20, 0.30, 0.30, and 0.31 eV in the lateral direction when Cr, Pd, Ni, Ti, Al, and Au are used as electrodes, respectively. The calculated polarity and SBHs of the 3L phosphorene FETs are generally in agreement with the available experiments.

Keywords

three-layer phosphoreneinterfacial propertiesSchottky barrier heightdensity functional theoryquantum transport simulation

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Nano Research
Volume 11 Issue 2,
February 2018
Pages 707-721
DOI: 10.1007/s12274-017-1680-6
Cite this article:
Zhang X, Pan Y, Ye M, et al. Three-layer phosphorene-metal interfaces. Nano Research, 2018, 11(2): 707-721. https://doi.org/10.1007/s12274-017-1680-6
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