First-principles investigation of Bi2S3 as sensitive and selective NO2 sensor upon humidity exposure
Source abstract
Abstract
Bismuth sulfide (Bi2S3) is a promising candidate as nitrogen dioxide (NO2) gas sensor due to it high sensitivity and mechanical stability. To investigate atomic-scale gases sensing mechanisms of Bi2S3, the adsorption characteristics, electronic and diffusion properties of NO2, CH4, CO2, CO, NH3 and SO2 in Bi2S3 are analyzed by first-principles calculations. The calculated adsorption energies, change in bandgap and radial distribution functions suggest that Bi2S3 shows excellent detection performance to NO2 than the other gases, which is accorded with experimental conclusion. The density of states results indicate strong chemisorption occurs between NO2 and Bi2S3 with formation of a new O–S bond, and the system presents transition from semiconductor to conductor state with obvious charge density overlapping. With the incorporation of H2O molecule, the adsorption of the NO2 is further enhanced with more obvious change in conductance than the other systems, which reveals a superior performance of Bi2S3 for selectively detecting NO2 gas upon humidity exposure. This work establishes a theoretical foundation for developing novel Bi2S3-based gas sensors.
Source: expertdata · Quality: candidate unverified · Source record ↗
Research context
OpenAlex topics: Gas Sensing Nanomaterials and Sensors · Advanced Thermoelectric Materials and Devices · Chalcogenide Semiconductor Thin Films
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
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