Layered-structure asymmetric MXene and derived heterojunction thereof

A layered, asymmetric technology, applied in electrical components, circuits, semiconductor devices, etc., to solve problems such as limited heterojunctions

Inactive Publication Date: 2018-04-27
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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  • Layered-structure asymmetric MXene and derived heterojunction thereof
  • Layered-structure asymmetric MXene and derived heterojunction thereof
  • Layered-structure asymmetric MXene and derived heterojunction thereof

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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 a layered-structure asymmetric MXene (abbreviated as aMXene) and a derived heterojunction thereof. After one of top or bottom passivating functional group layers of a layered-structure symmetric MXene is removed, an aMXen with a high dipole moment is obtained. Proper single-layer transition metal disulfide (mTMDC) is selected to carry out passivation on one exposed side ofthe aMXen, so that an aMXen/mTMDC heterojunction is derived from the aMXen. According to the aMXen/mTMDC heterojunction, different layers have the high potential difference, so that charges between two-dimensional structures are allocated again conveniently and thus the energy band structure, relative positions of band edges, and generation and changing of carriers are controlled. Therefore, the aMXene/TMDC heterojunction has the great competitiveness in the electronics and chemical application fields and has broad application prospects in fields of spintronics, electronics/ photoelectron, andcatalyzation/photocatalysis.

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 Applications(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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