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Mechanical, thermal transport, electronic and photocatalytic properties of penta-PdPS, -PdPSe and -PdPTe monolayers explored by first-principles calculations

Bohayra Mortazavi, Masoud Shahrokhi, Xiaoying Zhuang, Timon Rabczuk, Alexander V. Shapeev

2021Journal of Materials Chemistry C29 citationsDOI

Abstract

Using first-principles calculations mechanical, thermal transport, electronic and photocatalytic properties of penta-PdPS, -PdPSe and -PdPTe monolayers are explored.

Topics & Concepts

MonolayerMaterials sciencePhotocatalysisThermalElectronic structureEngineering physicsNanotechnologyChemical engineeringComputational chemistryThermodynamicsOrganic chemistryChemistryCatalysisEngineeringPhysics2D Materials and ApplicationsQuantum Dots Synthesis And PropertiesChalcogenide Semiconductor Thin Films
Mechanical, thermal transport, electronic and photocatalytic properties of penta-PdPS, -PdPSe and -PdPTe monolayers explored by first-principles calculations | Litcius