The emerging wide bandgap semiconductor β-Ga2O3 has attracted great interest due to its promising applications for high-power electronic devices and solar-blind ultraviolet photodetectors.Deep-level defects inβ-Ga2O3 have been intens-ively studied towards improving device performance.Deep-level signatures E1,E2,and E3 with energy positions of 0.55-0.63,0.74-0.81,and 1.01-1.10 eV below the conduction band minimum have frequently been observed and extensively investig-ated,but their atomic origins are still under debate.In this work,we attempt to clarify these deep-level signatures from the com-parison of theoretically predicted electron capture cross-sections of suggested candidates,Ti and Fe substituting Ga on a tetra-hedral site(TiGal and FeGal)and an octahedral site(TiGall and FeGall),to experimentally measured results.The first-principles ap-proach predicted electron capture cross-sections of TiGal and TiGall defects are 8.56×10-14 and 2.97×10-13 cm2,in good agree-ment with the experimental values of E1 and E3 centers,respectively.We,therefore,confirmed that E1 and E3 centers are in-deed associated with TiGal and TiGall defects,respectively.Whereas the predicted electron capture cross-sections of FeGa defect are two orders of magnitude larger than the experimental value of the E2,indicating E2 may have other origins like CGa and Gai,rather than common believed FeGa.

Zhaojun Suo;Linwang Wang;Shushen Li;Junwei Luo

State Key Laboratory of Superlatticesand Microstructures,Institute of Semiconductors,Chinese Academy of Sciences,Beijing 100083,China;Center of Materials Science and Optoelectronics Engineering,University of Chinese Academy of Sciences,Beijing 100049,China

半导体学报（英文版）

[1]Zhaojun Suo;Linwang Wang;Shushen Li;Junwei Luo-.Clarifying the atomic origin of electron killers in β-Ga2O3 from the first-principles study of electron capture rates)[J].半导体学报（英文版）,2022(11):59-67

killers,hedral,TiGal,FeGal,TiGall,FeGall,deed,CGa,Gai

Clarifying,atomic,Ga2O3,from,first,principles,study,capture,rates,emerging,wide,bandgap,semiconductor,has,attracted,great,interest,due,its,promising,applications,high,power,electronic,devices,solar,blind,ultraviolet,photodetectors,Deep,level,defects,have,been,intens,studied,towards,improving,performance,signatures,E1,E2,E3,energy,positions,eV,below,conduction,minimum,frequently,observed,extensively,investig,but,their,origins,are,still,under,debate,In,this,work,attempt,clarify,these,deep,parison,theoretically,predicted,cross,sections,suggested,candidates,substituting,tetra,site,octahedral,experimentally,measured,results,proach,good,agree,values,centers,respectively,We,therefore,confirmed,that,associated,Whereas,two,orders,magnitude,larger,than,indicating,may,other,like,rather,common,believed

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