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Computational discovery of p-type transparent oxide semiconductors using hydrogen descriptor

npj Computational Materials 2018年第1期4卷 503-509页

作者： Kanghoon Yim Yong Youn Miso lee Dongsun Yoo joohee lee Sung Haeng Cho Seungwu Han Department of Materials Science and Engineering and Research Institute of Advanced Materials Seoul National UniversitySeoul 08826Korea Electronics and Telecommunications Research Institute(ETRI) Daejeon 34129Korea Korea Institute of Energy Research Daejeon 34129Korea

The ultimate transparent electronic devices require complementary and symmetrical pairs of n-type and p-type transparent *** several n-type transparent oxide semiconductors like InGaZnO and ZnO are available and being used in consumer electronics,there are practically no p-type oxides that are comparable to the n-type counterpart in spite of tremendous efforts to discover ***,high-throughput screening with the density functional theory calculations attempted to identify candidate p-type transparent oxides,but none of suggested materials was verified experimentally,implying need for a better theoretical ***,we propose a highly reliable and computationally efficient descriptor for p-type dopability—the hydrogen impurity *** show that the hydrogen descriptor can distinguish well-known p-type and n-type *** the hydrogen descriptor,we screen most binary oxides and a selected pool of ternary compounds that covers Sn^(2+)-bearing and Cu^(1+)-bearing oxides as well as *** a result,we suggest La_(2)O_(2)Te and CuLiO as promising p-type oxides.

关键词： transparent semiconductors oxide

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Multivalent network modifier upregulates bioactivity of multispecies biofilm-resistant polyalkenoate cement

引用

Bioactive Materials 2022年第8期7卷 219-233页

作者： Ji-Yeong Kim Woojin Choi Utkarsh Mangal Ji-Young Seo Tae-Yun Kang joohee lee Taeho Kim Jung-Yul Cha Kee-Joon lee Kwang-Mahn Kim Jin-Man Kim Dohyun Kim Jae-Sung Kwon Jinkee Hong Sung-Hwan Choi Department of Orthodontics Institute of Craniofacial DeformityYonsei University College of Dentistry50-1 Yonsei-roSeodaemun-guSeoul 03722Republic of Korea BK21 FOUR Project Yonsei University College of Dentistry50-1 Yonsei-roSeodaemun-guSeoul 03722Republic of Korea Department of Chemical and Biomolecular Engineering Yonsei University50 Yonsei-roSeodaemun-guSeoul 03722Republic of Korea Department and Research Institute of Dental Biomaterials and Bioengineering Yonsei University College of Dentistry50-1 Yonsei-roSeodaemun-guSeoul 03722Republic of Korea Johns Hopkins University 3400 N.Charles St.Mason HallBaltimoreMD 21218USA Department of Oral Microbiology and Immunology School of Dentistry and Dental Research InstituteSeoul National UniversitySeoul 08826Republic of Korea Department of Conservative Dentistry Oral Science Research CenterYonsei University College of Dentistry50-1 Yonsei-roSeodaemun-guSeoul 03722Republic of Korea

Polyalkenoate cement(PAC)is a promising material for regenerative hard tissue *** ionically rich glass component of PAC encourages bioactive interaction *** release of essential ***,PAC bioactivity is restricted owing to(i)structurally inherent cationic network formers and(ii)surface bacterial biofilm *** two factors cause a deficiency in ion release,further complicated by secondary infections and premature therapeutic ***,a multivalent zwitterionic network modifier(mZM)is presented for upregulation of ionic exchange and bioactivity *** introducing a non-zero charged mZM into PACs,an increase in the proportion of non-bridging oxygen *** network modification promotes ion channel formation,causing a multiple-fold increase in ion release and surface deposition of hydroxy-carbonate apatite(ca.74%).Experiments ex vivo and animal models also demonstrate the efficient remineralization ability of the ***,divalent cationic interaction results in bacterial biofilm reduction(ca.68%)while also influencing a shift in the biofilm species composition,which favors commensal ***,PAC modification with mZM offers a promising solution for upregulation of bioactivity,even aiding in customization by targeting site-specific regenerative therapy in future applications.

关键词： Multivalent network modifier Bioactive materials Glass polyalkenoate cement Ion release Remineralization Multispecies biofilm resistance

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