硫化锌异质纳米线结构和电子性质比较研究.pdfVIP

第3l卷 第4期 计 算 物 理 Vo1．31．No．4 2014年 7月 CHINESEJOURNALOFCOMPUTATIONALPHYSICS Ju1．，2014 ArticleID：1001—246XI2014)04~486-09 A ComparativeStudyonStructureandElectronic PropertiesofZnO／ZnSHeter0nan0wires CHEN Hongxia ’ XIEJianming ， (1．CollegeofPhysicalScienceandElectronicTechniques，Yancheng TeachersUniversity，Yancheng 224002，China； 2．DepartmentofPhysics，NanjiagUniversityofAeronauticsandAstronautics，Nanjing 210016，China) Abstract： We studysystematicallystructuraland electronicpropertiesofZnO／ZnS superlatticenanowiresand c0re．shell structural ZnO／ZnS nanowires with first．principles calculations． Relaxed structures of these heterostructuralnanowiresarefoundsimilartothoseofhomogeneousZnO and ZnSnanowires．Bandstructuresof heteronanowiresshow thattheyaredirect—bandgap semiconductors．ForZnO／ZnS superlatticenanowires，bands becomeflatterwiththeformationofminibands．Forcore—ehellZnO／ZnSnanowires，PDOSshow thattheyaretype— IIheterostructures．Thesemaybeimportantinunderstandingstructuralandelectronicpropertiesofheterosturctural nanowiresandtheirutilizationinelectricgeneratorandphotovohaicdevices． Keywords： densityfunctionaltheory；heteroanowire；structure；electronicproperty CLC number：0469 Documentcode：A O IntrOducti0n Recently，heterostructured 1D nanoscalematerialshaveattracted moreand moreattention． Theycan offersamesizeandpropertybenefitassingle—componentmaterials，butwith superioror new functionalpropertiesthatareusefulforawiderangeofapplications，such asBCN／C nanotube junctions andn—dopedGaAs／single—walledcarbonnanotubejunctions ．Theseheterostructures canbeappliedaseitherdiodecomponentsforhigh一~equencycommunicationorphot