The non -symmetrical MXENE and its derived heterogeneous knot

A technology of heterojunction and layer structure, applied in semiconductor devices, electrical components, circuits, etc., can solve problems such as limited heterojunction

Inactive Publication Date: 2020-12-29
UNIV OF ELECTRONICS SCI & TECH OF CHINA
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  • Summary
  • Abstract
  • Description
  • Claims
  • Application Information

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Problems solved by technology

However, the heterojunctions that meet this requirement are very limited, so how to overcome this limitation is a top priority

Method used

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  • The non -symmetrical MXENE and its derived heterogeneous knot
  • The non -symmetrical MXENE and its derived heterogeneous knot
  • The non -symmetrical MXENE and its derived heterogeneous knot

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Embodiment

[0034] The first-principle calculations used in this embodiment are all performed by VASP (Vienna Ab initio Simulation Package). The plane wave cut-off energy is set to 450eV, and the convergence accuracy standard for the force of each atom is set to The PBE method and the HSE06 method both choose the Monkhorst-Pack method for the K-point sampling method in the inverted space, and the K-point sampling grids are 15×15×1 and 7×7×1 respectively. Interface binding energy [interfacial bindingenergy(E b )] by the formula E b =E aMXene +E mTMDC -E hetero Calculated, E hetero ,E mTMDC and E aMXene Denote the total energy of the heterostructure, mTMDC and aMXene, respectively.

[0035] In this embodiment, M is one of Sc, V, Ti or Cr, M' is Mo or W, T is O, and X is S or Se.

[0036] 1. Geometric structure of aMXene and its strong built-in electric field

[0037] In this example, the configuration of aMXene is first considered. For single-layer metal carbide M-C-M (M=Sc, V, ...

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Abstract

The invention discloses an MXene with an asymmetric layer structure (abbreviated as aMXene) and a derived heterojunction. After removing one layer of the top or bottom passivation functional group layer of MXene with layer structure symmetry, aMXene with strong dipole moment can be obtained. Selecting a suitable single-layer transition metal dichalcogenide (mTMDC) to passivate the exposed side of aMXene allows aMXene to be derived into aMXene / mTMDC heterojunction. The aMXene / mTMDC heterojunction provided by the present invention has a strong potential difference between the different layers, which is conducive to the redistribution of charges between the two-dimensional structures, and then realizes the control of the energy band structure, the relative position of the band edge, and the generation and change of carriers. The regulation of aMXene / TMDC endows the aMXene / TMDC heterojunction with great competitiveness in electronics and chemical applications, making it have good application prospects in spintronics, electronics / optoelectronics, catalysis / photocatalysis and other fields.

Description

technical field [0001] The invention relates to the technical field of material design, in particular to a two-dimensional material MXene with an asymmetric layer structure [0002] (aMXene) and its derived heterojunctions. Background technique [0003] With the discovery and development of atomic-thick single-layer materials such as graphene and molecular-thick single-layer materials such as single-layer transition metal dichalcogenides (usually referred to as mTMDC) and single-layer boron nitride , People have made great progress in the fields of nanoelectronics, optoelectronics, and high-performance catalysts. Compared with mTMDC, which is widely known and has rich properties, single-layer MXene is a newly developed family of two-dimensional materials. It has the characteristics of adjustable composition, resulting in a wide range of adjustable electronic structure and stable structure, so it has a wide range of application values. [0004] MXene is composed of "passiva...

Claims

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Application Information

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Patent Type & Authority Patents(China)
IPC IPC(8): H01L29/06H01L31/0352
CPCH01L29/0657H01L31/03529
Inventor 刘焕明李白海
Owner UNIV OF ELECTRONICS SCI & TECH OF CHINA
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