Rutile germanium oxide(rutile GeO2),a semiconductor,can act as a half-metallic compound and is a promising material for spintronic and optoelectronic applications.Calculations were performed using the Korringa-Kohn-Rostoker(KKR)approach and the coherent potential approximation(CPA),which were further combined with two approximations,the local density approximation(LDA)and the self-interaction corrected LDA approximation(LDA-SIC),to study the electronic structure of bulk rutile GeO2 doped and co-doped with three transition-metal impurities:Fe,Co,and Ni.The doping value was set to 10％,while the co-doping level was set to 5％for each impurity.The main findings of this work are:(1)a direct ultrawide bandgap of 4.80 eV is observed and the rutile GeO2 exhibits an N-type semiconducting property.(2)Doped and co-doped GeO2 acquire a magnetic behavior and exhibit half-metallicity.(3)The mechanism responsible for these properties is also studied.(4)The critical temperature can reach 334 K when GeO2 is doped with Fe,while it rises to 398 K when it is co-doped with Fe and Co.(5)The spin polarization can be improved by co-doping.It can be inferred that rutile GeO2 doped or co-doped with(Co,Fe)transition metals can be considered to be potential candidates for spintronic and optoelectronic applications.

R Essajai;E Salmani;M Bghour;A Labrag;F Goumrhar;M Fahoume;H Ez-Zahraouy

Materials and Subatomic Physics Laboratory,Faculty of Sciences,Ibn Tofail University,Kenitra,Morocco;Group of Semiconductors and Environmental Sensor Technologies-Energy Research Center,Faculty of Science,Mohammed V University,B.P.1014,Rabat,Morocco;Laboratory of Condensed Matter and Interdisciplinary Sciences,Department of Physics,Faculty of Sciences,Mohammed V University,P.O.Box 1014,Rabat,Morocco;Equipe des Matériaux Supraconducteurs à haute température critique,Department of Physics,Ibn Zohr University,Faculty of Sciences,BP:8106,Agadir,Morocco ;Equipe des Matériaux Supraconducteurs à haute température critique,Department of Physics,Ibn Zohr University,Faculty of Sciences,BP:8106,Agadir,Morocco;Faculty of Applied Sciences,Route Nationale N° 10 cité Azrou,Ait Melloul,Ibn Zohr University,Morocco;Higher School of Education and Training of El Jadida(ESEF),Chouaib Doukkali University,El Jadida 24000,Morocco;Laboratory of Physics of High Energy,Modeling&Simulations(LPHE-MS),Faculty of Sciences,Mohammed V University of Rabat,Av.Ibn Batouta,B.P.1014 Rabat,Morocco;Laboratoire des Sciences de l'Ingénieur pour l'Energie,Ecole Nationale des Sciences Appliquées d'El Jadida(ENSA-J),BP 1166,EL Jadida Plateau,24002,Morocco

理论物理

[1]R Essajai;E Salmani;M Bghour;A Labrag;F Goumrhar;M Fahoume;H Ez-Zahraouy-.Co-,Fe-,Ni-doped and co-doped rutile GeO2:insights from ab-initio calculations)[J].理论物理,2022(04):113-126

Korringa,Kohn,Rostoker,KKR

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