Role of Coulomb interactions in semicore levels Ga d levels of GaX semiconductors: Implication on band offsets |
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| Authors: | R Cherian P Mahadevan C Persson |
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| Institution: | 1. Department of Material Sciences, S.N. Bose National Centre for Basic Sciences, JD-Block, Sector III, Salt Lake, Kolkata-700098, India;2. Department of Materials Science and Engineering, Royal Institute of Technology, SE-10044 Stockholm, Sweden;1. College of Materials and Chemistry & Chemical Engineering, Chengdu University of Technology, Chengdu 610059, PR China;2. College of Electrical Engineering and Information Technology, Xihua University, Chengdu 610039, PR China;1. Physics Department, Faculty of Science, Beirut Arab University, P.O. Box 11-5020, Riad El Solh, Beirut 11072809, Lebanon;2. University of Karbala, Karbala, Iraq;3. Université Libanaise, Faculté des sciences (I), Laboratoire de Physique et d’Electronique (LPE), Elhadath, Beirut, Lebanon;4. Condensed Matter Section, The Abdus Salam International Centre for Theoretical Physics (ICTP), Strada Costiera 11, 34014 Trieste, Italy;1. Physics Department, Faculty of Science, University of Hail, Saudi Arabia;2. Faculté des Sciences de Tunis, Universite de Tunis El Manar, Tunis, Tunisia;3. Department of Chemistry, University of Alberta, Edmonton, Alberta T6G 2G2, Canada;4. On leave from Laboratoire de Physique Quantique, Faculté des Sciences de Monastir, 5019 Monastir, Tunisia;1. Department of Physics, Faculty of Sciences, Badji Mokhtar University, P.O. Box 12, 23000 Annaba, Algeria;2. Université Libanaise, Faculté des Sciences (1), Laboratoire de Physique et d''électronique (LPE), Elhadath, Beirut, Lebanon;1. CONACYT-Tecnológico Nacional de México/I.T. Chetumal; Insurgentes 330, C.P. 77013, Chetumal, Quintana Roo, Mexico;2. Tecnológico Nacional de México/I.T. Chetumal; Insurgentes 330, C.P. 77013, Chetumal, Quintana Roo, Mexico;3. Engineering and Applied Physics Team (EAPT), Sultan Moulay Slimane University, Beni Mellal, Morocco;4. Faculty of Chemical Sciences and Engineering, The Autonomous University of the State of Morelos (UAEM), Av. Universidad 1001, Col. Chamilpa, C.P. 62209, Cuernavaca, Morelos, Mexico;5. Engineering Laboratory in Chemistry and Physics of Matter, Faculty of Science and Technics, Sultan Moulay Slimane University, Beni Mellal, Morocco |
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| Abstract: | The positions of the semicore Ga d levels in GaX semiconductors (X=N,P, and As) are underestimated in density functional calculations using either the local density approximation LDA or the generalized gradient approximation GGA for the exchange functional. Correcting for this inaccuracy within LDA+U calculations with an on-site Coulumb interaction U on the semicore d-states results in a modest enhancement of the band gap. We show that this modest enhancement of the band-gap energy comes from the movement of the valence-band maximum alone, thus not affecting the conduction-band states. Further, the localization of the charge on Ga d states with U leads to a regulation of charge on Ga. This yields a shift of 1–2 eV of the core levels on the Ga atom while the anion core levels remain unchanged. |
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