光催化材料類石墨烯材料拓撲絕緣體調(diào)研

1、拓撲絕緣體研究方向光催化材料二維類石墨烯材料拓撲絕緣體光催化材料非金屬元素（N、B、C、Si、S、P、F、C1、Br、I）摻雜TiO2鹵族元素替位TiO2中的O/TiCr元素摻雜TiO2含有點缺陷的TiO2（O/Ti空位）光催化材料2001年，Asahi等人在Science報導(dǎo)N摻雜Ti02可以顯著提高可見光的光催化活性。N摻雜濃度的不同導(dǎo)致了Ti02不同的電子性質(zhì)。除此以外,Okato等人報導(dǎo)不同N摻雜濃度的anatase相Ti02顯示了不同的光學(xué)吸收譜，并指出合適的摻雜濃度可能引起最大程度的可見光光譜吸收邊的紅移。因此，研究不同N摻雜濃度對Ti02的電子結(jié)構(gòu)和光譜吸收特性的影響將有助于澄清

2、N摻雜Ti02可見光吸收的本質(zhì)，具有很重要的理論價值。J.Phys.Chem.B110,24011(2006).光催化材料TiO2的改性氫化的無序系統(tǒng)納米相銳鈦礦二氧化鈦已被證實有很強的太陽能驅(qū)動光催化活性，可是其無序結(jié)構(gòu)的具體圖像、氫化的規(guī)則以及高光催化活性的機理還不是很清楚。吸附的H原子引入了晶格無序，并且還能與Ti的3d能態(tài)和0的2p能態(tài)產(chǎn)生很強的相互作用，從而對間隙態(tài)產(chǎn)生重要貢獻。光吸收由于間隙態(tài)產(chǎn)生明顯的紅移，從而提高了能量轉(zhuǎn)換效率。PCCP光催化材料VicOnluwXxnuilHonicfwclablcafCcanaiufocihitsueDynamicArticleLinksQC

3、itethis:Phys.Cherr：.Chem.Phyu2011J3,18063-18C68HYPERLINK /pccp/pccpPAPEREffectiveincreasingofopticalabsorptionandenergyconversionefficiencyofanataseTiO2nanocrystalsbyhvdrogenationfJibaul.u/4YiitgDad.HaoJinandBaibiaoHuang4*Rccdrcd14thZarnr2011.Accepted26thAnuu20H1X)1:K).IO39jc!cp22726bD&order-enginee

4、rednanqhaeuiuuim:TiloC3lal)tK：xrliviito|XChen.L.Liu.I*.Y.Yu.S.S.Mao.?OII.HI746.xhiltrMlh*i*trncWar.utulthdroet:naliDnuvilasthemcchaumhichphukctfilyi*liUambiguous.Bcdontirsl-priiuripkicalcuhlior.findbtaking11I0account(heivnerpeelkclofTiHandO)ibond,thathydrogenaIon%cunbehetntealhxbwrbedbothonTgandQ*al

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9、mvemuncllicnrncyidvluiuk!beappheabktoolhernanaphuMrmuieru!%.C摻雜TiO2的第一性原理研究文章指出銳鈦礦相TiO2中C占據(jù)晶格0的位置，很容易和附近的0原子發(fā)生耦合，解釋了實驗中得到的Cc摻雜TiO2的光譜結(jié)構(gòu)。AP円EDPHYSICSLEITERSIDD.102JI4COI2)Chemicalandopticalpropertiesofcarbon-dopedTi02:Adensity-function日IstudyJibaoLu.YingDaia|MengGlw,UnYu,KangrongLai,andBatbiaoHuang吋f

10、ateKeyCryshilMaftnuh.勺f./niwv.tiA*.Juran25W/fW.CimmReceived3January2012:accepted22Fchrusry2012;卩ubkshcdonlineMMarch2012|ThecontliciofunderstandingsoncxpenmentalresultsabcmrhemicJandopticalpropenicsofC-dopcdriO2.whichbeenoverlookedibfalongkmebutisessentialiotMudiesofthebasicpropertfolthisnwWnal.isunr

11、aveled.ItisshownthatinanaiascTiO:thfdopedCand0atomscaneasilycouplewitheachotheratij-picalsynthesisconditionsdueidtheljrgebindingenergyandsnailenergyhanricr,whileinrutilephase,ihccauplinpcnhardlyoccur.Ihrcharjctcrihcsofthestructurrsarcdnhoratcdinttelail.whichprovidesirwigh館intothechcmicaLoptical,andm

12、ugneikpropeniesofCdopedTiO2心2。門A/fierifa?Institurei/fPhysics.1hitpi/clx.doiorg/10J065/1.363525堿土金屬摻雜的Bi基光催化材料堿土金屬離子可以在富氧型生長環(huán)境下較容易的摻入三種BMO結(jié)構(gòu)中,摻雜使得BMO的吸收邊緣在其還原能力不變的情況下發(fā)生紅移。D0l:10.1002/ctc201000314DemsityFunctionalCharacterizationofPureandAlkalineEarthMetal-DopedBi12GeO2O/Bi12SiO2QfandBi12TiO20Photocat

13、alystsJibaoLu嚴YingDai/a,Yingtao2hu,yandBaibiaoHuangyfhereafterBMO;M=TiSItie!materials,whichhavebeenusedasferroelectricmaterialactuators,capacitors,anddielwtricandphotoiefraactivailphot&catalyik外部修飾和摻雜：對二維單層納米材料MoY2(Y=Se,Te2)、BN、GaN等的電子與相關(guān)性質(zhì)及其機制進行了系列研究。通過鹵化(Ge,Sn)、F化(BN,GaN,Graphene)和氫化的方法可以改變材料的電子結(jié)構(gòu)

14、和磁學(xué)性質(zhì)，應(yīng)力調(diào)控：對二維單層材料VX2(X=S,Se)電子結(jié)構(gòu)和自旋電子性質(zhì)的研究發(fā)現(xiàn)：這兩種新的類石墨烯二維單層材料自身具有很好的磁性，無需通過外部修飾和摻雜。并且還指出兩種材料的磁矩和磁耦合強度可以通過施加應(yīng)力來實現(xiàn)調(diào)控。Ma,Y.D.;Dai,Y.etal.ACSnano,2012.拓撲絕緣體A.依托海量電子結(jié)構(gòu)數(shù)據(jù)庫發(fā)現(xiàn)多類拓撲絕緣體。通過定義負能隙表征反轉(zhuǎn)能帶結(jié)構(gòu)以識別拓撲絕緣體，并通過分析自旋軌道耦合的物理本質(zhì)，進而發(fā)現(xiàn)拓撲絕緣體在能帶反轉(zhuǎn)點（動量空間）的能隙差值（非自旋軌道耦合和自旋軌道耦合計算之間的差值，AEk）隨著晶格參數(shù)的略微變化近乎不變或者變化相對較小。Asearchmodelfortopologicalinsulatorswithhigh-throughputrobustnessdescriptorsKesongYangTWahyuSetyawan,ShidongWang,MarcoBuongiornoNardelli&StefanoCurtaroloAffiliation