Method for measuring interface bonding energy of heterojunction material based on molecular dynamics

A combination of molecular dynamics and interface technology, applied in instrumentation, design optimization/simulation, electrical digital data processing, etc., can solve problems such as no measurement methods, and achieve the effects of easy implementation, mature development, and simple operation

Active Publication Date: 2020-07-14
CHINA UNIV OF MINING & TECH
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  • Method for measuring interface bonding energy of heterojunction material based on molecular dynamics
  • Method for measuring interface bonding energy of heterojunction material based on molecular dynamics
  • Method for measuring interface bonding energy of heterojunction material based on molecular dynamics

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Embodiment Construction

[0037] The present invention will be further described in detail below in conjunction with the accompanying drawings and specific embodiments.

[0038] Step 1. Based on the molecular dynamics simulation software Materials Studio, the bubbling method model of the heterojunction material is established, as shown in figure 1 shown. Firstly, the heterojunction material and the probe are established in the modeling environment. Firstly, the heterojunction material is established. The heterojunction material is graphene as the upper layer and MoS 2 is the lower layer, and the layer spacing is 4A, and in MoS 2 Layer prefabricated a circular hole, and then placed the probe directly under the circular hole. The graphene size is The rectangle, MoS2 size is rectangle, the radius of the hole is R=7A, and the loading direction is as figure 2 . Before importing the model into the molecular dynamics simulation software Lammps, export the model as a PDB file, open it with the visuali...

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Abstract

The invention discloses a method for measuring interface bonding energy of a heterojunction material based on molecular dynamics. The method comprises the following steps: 1) establishing a heterojunction material bubbling method model based on molecular dynamics simulation software Materials Studio; 2) performing molecular dynamics analogue simulation on the heterojunction bubbling model by usingmolecular dynamics simulation software Lamps; 3) observing the heterojunction interface from bubbling to debonding under the action of the probe so as to observe the occurrence mechanism of the bubbling process, and measuring the bubbling radius and the bubbling deflection in the bubbling process; 4) analyzing the mutual relationship among the bubbling radius, the bubbling deflection and the loading force to obtain the interface characteristics of the bubbling process, the bubbling radius and the bubbling deflection being in a linear relationship in the stable tearing stage, and the bubblingdeflection and the loading force being also in a linear relationship; and 5) calculating the interface energy W of the heterojunction material through related theories based on the obtained related data.

Description

technical field [0001] The invention relates to a technique for measuring the interface energy of a heterojunction material from a microscopic perspective, in particular to a method for measuring the interface binding energy of a heterojunction material based on molecular dynamics, which belongs to the field of material interface effects. Background technique [0002] MoS 2 / Graphene heterostructure combined with monolayer MoS 2 and the advantages of graphene nanosheets. in MoS 2 / In graphene heterostructure, graphene can protect MoS 2 Protected from radiation damage, while graphene's high thermal conductivity can help electronic transistor devices dissipate heat. More importantly, better photon absorption and electron-hole generation, as well as enhanced light-matter interactions, are also found in these important structures. At present, the research on the heterostructure of graphene and molybdenum disulfide has become one of the hot spots and has broad application p...

Claims

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Application Information

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IPC IPC(8): G06F30/20G06F119/14
Inventor 彭娟娄立群陈培见刘昊杨玉贵丁若尧高峰罗宁
Owner CHINA UNIV OF MINING & TECH
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