Density Functional Theory Analysis of Gas Adsorption on Monolayer and Few Layer Transition Metal Dichalcogenides: Implications for Sensing

Keyphrases

• Adsorption 100%
• Gas Adsorption 100%
• Transition Metal Dichalcogenides 100%
• Interlayer Transition 100%
• Few-layer 100%
• Density Functional Theory Analysis 100%
• Molybdenite 50%
• Density Functional Theory 50%
• Electronic Structure 50%
• First-principles Calculations 50%
• Charge Transfer 50%
• Non-magnetic 50%
• Indirect Band Gap 50%
• Electronic States 50%
• Van Der Waals 50%
• CO Molecule 50%
• Gas Molecules 50%
• Bilayer System 50%
• Adsorption Behavior 50%
• Minor Differences 50%
• Co-adsorption 50%
• Heterobilayer 50%
• NH3 Molecule 50%
• NO2 Molecule 50%
• NO Molecule 50%
• Sensor Materials 50%

Material Science

• Monolayers 100%
• Transition Metal Dichalcogenides 100%
• Density 100%
• Electronic Structure 33%