La，Ce，Nd掺杂SnO2的电子结构和光学性质密度泛函理论研究.pdfVIP

激兴与光电孑学进展 52，091602(2015) Laser 0ptoelectronicsProgress ~2015(中国激光》杂志社 DensityFunctionalTheory Studyon theElectronicStructureand OpticalPropertiesofLa，CeandNddoped SnO2 ShaoTingting ZhangFuchun CuiHongwei CollegeofPhysicsandElectronicInformation，YananUniversity，Yanan，Shaanxi716000，China Abstract The latticeparameters，band structures，density ofstates，electron density differencesand optical propertiesofLa，Ce．NddopedSnO2arestudiedbydensityfunctionaltheory(DFT)．Thecomputationalresultsshow thatthebondlengthnearLaaregreatestchanged，whilethechangenearNdareleast，whichindicatesthelattice distortion causedbyrareearthdopedin SnO2isrelatedtothecovalentradiusofdopingatom ．Thebandstructure showsthatrareearthdopingcanmakethebandgapofSnO2narrow．TheLadopingmakesthebandgapreduced O．892eV comparingthatofintrinsicSnO2，andNddopinginducesthreeenergylevelsintheforbiddenband．The electrondensity differenceshowsthatrareearth dopingm akestheelectronredistribution ofSn02andtheiconicity enhance．especiallytheexistenceoffelectrons．Laatom 1oseselectronsm ostandNdatom losesleast，whichare consistentwith thecalculated resultsofbandgaps．Thecalculatedresultsofopticalpropertiesshow thatthe imaginarypartofthedielectricfunction and absorptionfunction havearedshift，which agreeswellwith the calculatedresultsofenergybandgap． Keyw ords materials；SnO2；rareearthdoping；densityfunctionaltheotry；electronicandopticalproperty oCIScodes 160．4236；160．5690；160．6000 La，Ce，Nd掺杂SnO2的电子结构和光学性质 密度泛函理论研究 邵婷婷 张富春 崔红卫 延安大学物理与电子信息学院，陕西 延安 716000 摘要 基于平面波赝势密度泛函理论，研究了La，Ce，Nd掺杂SnO的电子结构和光学性质。计算结果表明，La附近 的键长变化最大，而 Nd附近的键长变化最小，这表明稀土掺杂SnO。引起 的晶格畸变与掺杂原子的共价半径大小有 关 。能带结构表明，稀土掺杂可使SnO。的带隙变窄。La掺杂相 比较本征SnO。，带隙减小了0．892eV，Nd掺杂在SnO