Computational analysis of 1T-MoS2: Probing the interplay of layer-dependent electronic structure, quantum capacitance, charge density and mechanical properties
{"title":"Computational analysis of 1T-MoS2: Probing the interplay of layer-dependent electronic structure, quantum capacitance, charge density and mechanical properties","authors":"","doi":"10.1016/j.physb.2024.416567","DOIUrl":null,"url":null,"abstract":"<div><div>To meet the high energy demand of society, a conversion to renewable energy sources has become essential and energy should be appropriately stored for future use. This has led to the development of energy-storing devices such as supercapacitors (SCs). To enhance capacitive behavior, the concept of quantum capacitance (<span><math><mrow><msub><mi>C</mi><mi>Q</mi></msub><mo>)</mo></mrow></math></span> is unveiled, which results from the confinement of electrons in their energy states. In this work, 1T phase of MoS<sub>2</sub> is studied as it has received a lot of attention because of its wide applications in the energy storage devices and electronics. Here, the electronic structure, <span><math><mrow><msub><mi>C</mi><mi>Q</mi></msub></mrow></math></span> and surface charge density (σ) of one, two and three-layered structures of 1T phase is studied using Density Functional Theory. No bandgap is obtained in the Density of States (DOS) and the bands plot of 1T structure indicates their metallic character and the DOS is continuous in all three layers. The <span><math><mrow><msub><mi>C</mi><mi>Q</mi></msub></mrow></math></span> of three-layered structure dominates over the other two layers throughout the potential window. The larger <span><math><mrow><msub><mi>C</mi><mi>Q</mi></msub></mrow></math></span> and σ values are obtained as 1718.06 μF cm<sup>−2</sup> and -1299.50 μC cm<sup>−2</sup> for three-layered structure at −0.27 V and −1 V respectively. For analyzing the mechanical strength, Young's modulus is evaluated for optimized structure by applying uni-axial strain. The value is obtained as 177.37 GPa, which is a measure of elastic deformation behavior. The results suggest that the capacitive performance of 1T MoS<sub>2</sub> for SC applications is better and it can function as flexible cathode material for asymmetric SC applications.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":null,"pages":null},"PeriodicalIF":2.8000,"publicationDate":"2024-09-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Physica B-condensed Matter","FirstCategoryId":"101","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0921452624009086","RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"PHYSICS, CONDENSED MATTER","Score":null,"Total":0}
引用次数: 0
Abstract
To meet the high energy demand of society, a conversion to renewable energy sources has become essential and energy should be appropriately stored for future use. This has led to the development of energy-storing devices such as supercapacitors (SCs). To enhance capacitive behavior, the concept of quantum capacitance ( is unveiled, which results from the confinement of electrons in their energy states. In this work, 1T phase of MoS2 is studied as it has received a lot of attention because of its wide applications in the energy storage devices and electronics. Here, the electronic structure, and surface charge density (σ) of one, two and three-layered structures of 1T phase is studied using Density Functional Theory. No bandgap is obtained in the Density of States (DOS) and the bands plot of 1T structure indicates their metallic character and the DOS is continuous in all three layers. The of three-layered structure dominates over the other two layers throughout the potential window. The larger and σ values are obtained as 1718.06 μF cm−2 and -1299.50 μC cm−2 for three-layered structure at −0.27 V and −1 V respectively. For analyzing the mechanical strength, Young's modulus is evaluated for optimized structure by applying uni-axial strain. The value is obtained as 177.37 GPa, which is a measure of elastic deformation behavior. The results suggest that the capacitive performance of 1T MoS2 for SC applications is better and it can function as flexible cathode material for asymmetric SC applications.
期刊介绍:
Physica B: Condensed Matter comprises all condensed matter and material physics that involve theoretical, computational and experimental work.
Papers should contain further developments and a proper discussion on the physics of experimental or theoretical results in one of the following areas:
-Magnetism
-Materials physics
-Nanostructures and nanomaterials
-Optics and optical materials
-Quantum materials
-Semiconductors
-Strongly correlated systems
-Superconductivity
-Surfaces and interfaces