新型no2化学传感器：碳化硅纳米管

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1、第27卷第5期计算物理Vo1．27．No．52010年9月CHINESEJOURNALOFCOMPUTATIONALPHYSICSSep．，2010ArticleID：1001·246X(2010)05-0779-06NovelChemicalSensorofNo2：SiliconCarbideNanotubesDINGRuixue，YANGYintang，LIULianxi(KeyLaboratoryofMinistryofEducationforWideBandGapSemiconductorMa

2、terialsandDevicesSchoolofMicroelectronics，XidianUniversity，Xi’an710071，China)Abstract：Structureandelectronicpropertiesofsiliconcarbidenanotube(SiCNT)withandwithoutadsorptionofNO2arecalculatedwithCASTEPpackagebasedondensityfunctionaltheory．Astableadsorpt

3、ionbetweennanotubeandgasmoleculeisformedandconductivityoftheSiCNTisimprovedobviously．ItisshownthatSiCNTisapotentialcandidateforgassensors．ItisexpectedtoprovideausefulguidanceindevelopingSiCNT—basedsensorsforNO2molecules．Keywords：SiCNT；NO2gassensor；densi

4、tyfunctionaltheoryCLCnumber：0472．1Documentcode：AOIntr0ducti0nThedetectionofspecialgasesinatmosphereisofagreatconcerninrelationtoenvironmentalpollution．industrialemissionmonitoringandprocesscontrolandotherindustries¨．Sincethediscoveryofcarbonnanotubes(CN

5、Ts)in1991byIijimaL2J，theyhaveattractedgreatinterestsamongresearcherstodevelopgassensors．Gassensorsfor02[NH3[一NO2[一andSO2[]，，，havebeenfabricated．Theyhaveadvantagesinsensitivity，responsetimeandpowerconsumptionovertraditionalgassensors．Thisisattributedtoth

6、euniquepropertiesofCNTs，inwhichthehighratioofsurfacetovolumeandthequasi—ballistictransportpropertiesplayanimportantrole．TheelectronicpropertiesofCNTsareseriouslyinfluencedbytheirradiusandhelicity，whichlimitstheirapplications．Alotofattentionshavebeenattr

7、actedbythenewlysynthesizedSiCnanotubes(SiCNTs)．Itisshownthatsingle—walledSiCNTsarewideband—gapsemiconductorsindependentoftheirhelicityandradius【一．SincethestructureofSiCNTsissimilartothatofCNTsinratioofsurfacetovolume，SiCNTisapotentialcandidateforgasmoni

8、toring．TheworkingmechanismisfoundationofdesignandmodelingofSiCNTgassensors．InfluenceoftheadsorbedgasmoleculeontheelectronicstructuresofCNTsisusuallyusedtoexplaintheworkingprincipleofCNTsgassensors．Inthispaper，thestructuralpropert