Static and dynamic ionization levels of transition metal-doped zinc chalogenides
Tóm tắt
Transition metal (TM) impurities in semiconductors have a considerable effect on the electronic properties and on the lattice vibrations. The unfilled d shell permits the impurity atoms to exist in a variety of charge states. In this work, the static donor and acceptor ionization energies of ZnX:M, with X = S, Se, Te and M:Sc, Ti, V, Fe, Co, Ni are obtained from first principles total energy calculations and compared with experimental results in the literature where they exist. From these results, many of the TM-doped zinc chalogenides have an amphoteric behavior. To analyze the rule of the deep gap levels in both the radiative and non-radiative processes, the dynamic ionization energies are obtained as a function of the inward and outward M–X displacements. In many cases, the changes in the mass and the force constants resulting from the substitution of an impurity center for a lattice atom are small. When the charge or the environment of the impurity changes, the electron population tend to remain compensated. As consequence, the changes in the lattice vibrational modes are small.
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citation_journal_title=Phys Rev B; citation_author=FDM Haldane, PW Anderson; citation_volume=13; citation_publication_date=1976; citation_pages=2553; citation_doi=10.1103/PhysRevB.13.2553; citation_id=CR1
citation_journal_title=Phys Rev; citation_author=W Shockley, WT Read; citation_volume=87; citation_publication_date=1952; citation_pages=62; citation_doi=10.1103/PhysRev.87.835; citation_id=CR2
citation_journal_title=Phys Rev; citation_author=RN Hall; citation_volume=87; citation_publication_date=1952; citation_pages=387; citation_doi=10.1103/PhysRev.87.387; citation_id=CR3
citation_journal_title=Phys Rev Lett; citation_author=DV Lang, CH Henry; citation_volume=35; citation_publication_date=1975; citation_pages=1525; citation_doi=10.1103/PhysRevLett.35.1525; citation_id=CR4
citation_title=Survey of semiconductor physics; citation_publication_date=2002; citation_id=CR5; citation_author=KV Boer; citation_publisher=Wiley
citation_journal_title=IEEE J Quantum Electron; citation_author=LD DeLoach, RH Page, GD Wilke, SA Payne, WP Krupke; citation_volume=32; citation_publication_date=1996; citation_pages=885; citation_doi=10.1109/3.502365; citation_id=CR6
citation_journal_title=IEEE J Quantum Electron; citation_author=RH Page, KI Schaffers, LD DeLoach, GD Wilke, FD Patel, JB Tassano, SA Payne, WF Krupke, KT Chen, A Burger; citation_volume=33; citation_publication_date=1997; citation_pages=609; citation_doi=10.1109/3.563390; citation_id=CR7
citation_journal_title=Opt Mater; citation_author=IT Sorokina; citation_volume=26; citation_publication_date=2004; citation_pages=395; citation_doi=10.1016/j.optmat.2003.12.025; citation_id=CR8
citation_journal_title=Opt Express; citation_author=J Kernal, VV Fedorov, A Gallian, SB Mirov; citation_volume=13; citation_publication_date=2005; citation_pages=10608; citation_doi=10.1364/OPEX.13.010608; citation_id=CR9
citation_journal_title=Opt Lett; citation_author=JJ Adams, C Bibeau, RH Page, DM Krol, LH Furu, SA Payne; citation_volume=24; citation_publication_date=1999; citation_pages=1720; citation_doi=10.1364/OL.24.001720; citation_id=CR10
citation_journal_title=Quantum Electron; citation_author=VA Akimov, AA Voronov, VI Kozlovskii, YV Korostelin, AI Landman, YP Podmar’kov, MP Frolov; citation_volume=34; citation_publication_date=2004; citation_pages=912; citation_doi=10.1070/QE2004v034n10ABEH002789; citation_id=CR11
citation_journal_title=Quantum Electron; citation_author=AA Voronov, VI Kozlovskii, YV Korostelin, AI Landman, YP Podmar’kov, MP Frolov; citation_volume=35; citation_publication_date=2005; citation_pages=809; citation_doi=10.1070/QE2005v035n09ABEH012954; citation_id=CR12
citation_journal_title=Phys B; citation_author=A Luque, A Martí, E Antolín, C Tablero; citation_volume=382; citation_publication_date=2006; citation_pages=320; citation_doi=10.1016/j.physb.2006.03.006; citation_id=CR13
citation_journal_title=Phys B; citation_author=C Tablero; citation_publication_date=2009; citation_id=CR14
citation_journal_title=Solid State Commun; citation_author=C Tablero; citation_volume=143; citation_publication_date=2007; citation_pages=399-402; citation_doi=10.1016/j.ssc.2007.06.012; citation_id=CR15
citation_journal_title=J Chem Phys; citation_author=C Tablero; citation_volume=130; citation_publication_date=2009; citation_pages=054903; citation_doi=10.1063/1.3072341; citation_id=CR16
citation_journal_title=J Chem Phys; citation_author=C Tablero; citation_volume=126; citation_publication_date=2007; citation_pages=164703; citation_doi=10.1063/1.2722744; citation_id=CR17
citation_journal_title=Phys Rev B; citation_author=C Tablero; citation_volume=74; citation_publication_date=2006; citation_pages=195203; citation_doi=10.1103/PhysRevB.74.195203; citation_id=CR18
citation_journal_title=J Chem Phys; citation_author=C Tablero; citation_volume=123; citation_publication_date=2005; citation_pages=114709; citation_doi=10.1063/1.2034447; citation_id=CR19
citation_journal_title=Comp Mater Sci; citation_author=C Tablero; citation_volume=44; citation_publication_date=2008; citation_pages=303; citation_doi=10.1016/j.commatsci.2008.03.039; citation_id=CR20
citation_journal_title=Phys Rev Lett; citation_author=A Luque, A Martí; citation_volume=78; citation_publication_date=1997; citation_pages=5014; citation_doi=10.1103/PhysRevLett.78.5014; citation_id=CR21
citation_journal_title=Phys Rev B; citation_author=P Hohenberg, W Kohn; citation_volume=136; citation_publication_date=1964; citation_pages=864; citation_doi=10.1103/PhysRev.136.B864; citation_id=CR22
citation_journal_title=Phys Rev; citation_author=W Kohn, LJ Sham; citation_volume=140; citation_publication_date=1965; citation_pages=A1133-A1138; citation_doi=10.1103/PhysRev.140.A1133; citation_id=CR23
Soler JM, Artacho E, Gale JD, García A, Junquera J, Ordejon P, Sánchez-Portal D (2002) J Phys Condens Matter 14:2745 and references therein
citation_journal_title=Phys Rev B; citation_author=JP Perdew, A Zunger; citation_volume=23; citation_publication_date=1981; citation_pages=5048; citation_doi=10.1103/PhysRevB.23.5048; citation_id=CR25
citation_journal_title=Phys Rev Lett; citation_author=DM Ceperley, BJ Alder; citation_volume=45; citation_publication_date=1980; citation_pages=566; citation_doi=10.1103/PhysRevLett.45.566; citation_id=CR26
citation_journal_title=Phys Rev B; citation_author=N Troullier, JL Martins; citation_volume=43; citation_publication_date=1991; citation_pages=1993; citation_doi=10.1103/PhysRevB.43.1993; citation_id=CR27
citation_journal_title=Phys Rev Lett; citation_author=L Kleinman, DM Bylander; citation_volume=48; citation_publication_date=1982; citation_pages=1425; citation_doi=10.1103/PhysRevLett.48.1425; citation_id=CR28
citation_journal_title=Phys Rev B; citation_author=DM Bylander, L Kleinman; citation_volume=41; citation_publication_date=1990; citation_pages=907; citation_doi=10.1103/PhysRevB.41.907; citation_id=CR29
citation_journal_title=Phys Rev B; citation_author=OF Sankey, DJ Niklewski; citation_volume=40; citation_publication_date=1989; citation_pages=3979; citation_doi=10.1103/PhysRevB.40.3979; citation_id=CR30
citation_journal_title=Phys Rev B; citation_author=C Persson, Y-J Zhao, S Lany, A Zunger; citation_volume=72; citation_publication_date=2005; citation_pages=035211; citation_doi=10.1103/PhysRevB.72.035211; citation_id=CR31
citation_journal_title=Phys Rev B; citation_author=JE Northrup, SB Zhang; citation_volume=47; citation_publication_date=1993; citation_pages=6791; citation_doi=10.1103/PhysRevB.47.6791; citation_id=CR32
citation_journal_title=Phys Rev B; citation_author=A Fazzio, MJ Caldas, A Zunger; citation_volume=30; citation_publication_date=1984; citation_pages=3430; citation_doi=10.1103/PhysRevB.30.3430; citation_id=CR33
citation_journal_title=Phys Rev B; citation_author=JM Langer, C Delerue, M Lannoo, H Heinrich; citation_volume=38; citation_publication_date=1988; citation_pages=7723; citation_doi=10.1103/PhysRevB.38.7723; citation_id=CR34
citation_journal_title=Phys Rev; citation_author=WC Holton, J Schneider, TL Estle; citation_volume=133; citation_publication_date=1964; citation_pages=A1638; citation_doi=10.1103/PhysRev.133.A1638; citation_id=CR35
citation_journal_title=J Phys C; citation_author=M Godlewski, M Kaminska; citation_volume=13; citation_publication_date=1980; citation_pages=6537; citation_doi=10.1088/0022-3719/13/35/013; citation_id=CR36
citation_journal_title=J Phys C; citation_author=JM Noras, JW Allen; citation_volume=13; citation_publication_date=1980; citation_pages=3511; citation_doi=10.1088/0022-3719/13/18/020; citation_id=CR37
citation_journal_title=Phys Solid State; citation_author=VI Sokolov, NB Gruzdev, IA Farina; citation_volume=45; citation_publication_date=2003; citation_pages=1638; citation_doi=10.1134/1.1611225; citation_id=CR38
citation_journal_title=J Phys C; citation_author=M Skowronski, Z Liro; citation_volume=15; citation_publication_date=1982; citation_pages=137; citation_doi=10.1088/0022-3719/15/1/011; citation_id=CR39
citation_journal_title=Appl Phys Lett; citation_author=BK Meyer, P Omling, H Linke, B Salk, K-W Benz; citation_volume=61; citation_publication_date=1992; citation_pages=2911; citation_doi=10.1063/1.108019; citation_id=CR40
citation_journal_title=Phys Rev B; citation_author=J Dziesiaty, P Peka, MU Lehr, H-J Schulz, A Klimakow; citation_volume=49; citation_publication_date=1994; citation_pages=17011; citation_doi=10.1103/PhysRevB.49.17011; citation_id=CR41
citation_journal_title=Appl Phys Lett; citation_author=H Okada; citation_volume=70; citation_publication_date=1997; citation_pages=1587; citation_doi=10.1063/1.118623; citation_id=CR42
citation_journal_title=J Phys C; citation_author=SW Biernacki, G Roussos, H-J Schulz; citation_volume=21; citation_publication_date=1988; citation_pages=5615; citation_doi=10.1088/0022-3719/21/33/006; citation_id=CR43
citation_journal_title=J Phys Condens Matter; citation_author=G Goetz, UW Pohl, H-J Schulz; citation_volume=4; citation_publication_date=1992; citation_pages=8253; citation_doi=10.1088/0953-8984/4/42/014; citation_id=CR44
citation_journal_title=Phys Rev B; citation_author=P Peka, MU Lehr, H-J Schulz, UW Pohl; citation_volume=53; citation_publication_date=1996; citation_pages=1907; citation_doi=10.1103/PhysRevB.53.1907; citation_id=CR45
citation_journal_title=Phys Rev B; citation_author=J Kreissl, K Irmscher, P Peka, MU Lehr, H-J Schulz, UW Pohl; citation_volume=53; citation_publication_date=1996; citation_pages=1917; citation_doi=10.1103/PhysRevB.53.1917; citation_id=CR46
citation_journal_title=Phys Rev B; citation_author=M Surma, AJ Zakrzewski, M Godlewski; citation_volume=52; citation_publication_date=1995; citation_pages=11879; citation_doi=10.1103/PhysRevB.52.11879; citation_id=CR47
citation_journal_title=Phys Rev B; citation_author=M Surma, M Godlewski, TP Surkova; citation_volume=50; citation_publication_date=1994; citation_pages=8319; citation_doi=10.1103/PhysRevB.50.8319; citation_id=CR48