A boron-doped ZrS <sub>2</sub> monolayer as a promising gas sensing material for the detection of volatile organic compounds: a DFT study
Xiaoqian Lin, Zhen-Hong Han, Xin Zhang, Jin‐Xia Yang, Yuan‐Gen Yao
Abstract
B-doped ZrS 2 monolayer senses VOCs (CH 2 O, CH 3 OH, CH 3 CHO) with high sensitivity at room temperature. N 2 , CO 2 , and H 2 O cause negligible interference, but O 2 competes strongly.
Topics & Concepts
MonolayerChemisorptionAdsorptionDensity functional theoryChemistryDesorptionPhysisorptionPhotochemistryChemical physicsSelectivityCovalent bondBand gapAcetoneMaterials scienceElectronic structureHOMO/LUMOFormaldehydeDensity of statesConductivityBifunctionalDopingMolecular orbitalMethanolSemiconductorNanotechnologyThermal desorptionInorganic chemistryChemical engineeringMoleculeSelective adsorptionAnalytical Chemistry (journal)SapphireGas Sensing Nanomaterials and SensorsAdvanced Thermoelectric Materials and Devices2D Materials and Applications