caa a22 4500 445369442 CHVBK 20180317142941.0 cr unu---uuuuu 170323e20110701xx s 000 0 eng 10.1007/s00340-011-4473-8 doi (NATIONALLICENCE)springer-10.1007/s00340-011-4473-8 Microscopic indium distribution and electron localization in zinc blende InGaN alloys and InGaN/GaN strained quantum wells [Elektronische Daten] [S.-g. Zhu, J.-j. Shi, S. Zhang, M. Yang, Z.-q. Bao, M. Zhang] In order to give an atomic level understanding of the light emission mechanism and seek In distribution patterns closely related to the elusive electron localization centers, we optimize the crystal structure of zinc blende InxGa1−x N (0≤x≤1) alloys with different In distributions and investigate their electronic structures using first-principles calculations. Our results show that InxGa1−x N forms a random alloy, in which several-atom In-N clusters and In-N chains can exist stably with a high concentration due to their small formation energy. These In-N clusters and chains form more easily in zinc blende structure than in wurtzite structure. The band gap of zinc blende InxGa1−x N alloys insensitively depends on the In distribution. Moreover, we find that both small In-N clusters and straight In-N chains with three or more In atoms, acting as radiative recombination centers, highly localize the electrons of the valence band maximum state and dominate the light emission of Ga-rich InxGa1−x N alloys. The strains of InxGa1−x N layers can enhance the electron localization in InxGa1−x N/GaN strained quantum wells. Our results are in good agreement with experiments and other calculations. Springer-Verlag, 2011 Zhu S.-g State Key Laboratory for Mesoscopic Physics, and Department of Physics, Peking University, 100871, Beijing, P.R. China aut Shi J.-j State Key Laboratory for Mesoscopic Physics, and Department of Physics, Peking University, 100871, Beijing, P.R. China aut Zhang S. State Key Laboratory for Mesoscopic Physics, and Department of Physics, Peking University, 100871, Beijing, P.R. China aut Yang M. State Key Laboratory for Mesoscopic Physics, and Department of Physics, Peking University, 100871, Beijing, P.R. China aut Bao Z.-q State Key Laboratory for Mesoscopic Physics, and Department of Physics, Peking University, 100871, Beijing, P.R. China aut Zhang M. State Key Laboratory for Mesoscopic Physics, and Department of Physics, Peking University, 100871, Beijing, P.R. China aut Applied Physics B Springer-Verlag 104/1(2011-07-01), 105-111 0946-2171 104:1<105 2011 104 340 https://doi.org/10.1007/s00340-011-4473-8 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s00340-011-4473-8 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Zhu S.-g State Key Laboratory for Mesoscopic Physics, and Department of Physics, Peking University, 100871, Beijing, P.R. China aut NATIONALLICENCE 700 1- Shi J.-j State Key Laboratory for Mesoscopic Physics, and Department of Physics, Peking University, 100871, Beijing, P.R. China aut NATIONALLICENCE 700 1- Zhang S. State Key Laboratory for Mesoscopic Physics, and Department of Physics, Peking University, 100871, Beijing, P.R. China aut NATIONALLICENCE 700 1- Yang M. State Key Laboratory for Mesoscopic Physics, and Department of Physics, Peking University, 100871, Beijing, P.R. China aut NATIONALLICENCE 700 1- Bao Z.-q State Key Laboratory for Mesoscopic Physics, and Department of Physics, Peking University, 100871, Beijing, P.R. China aut NATIONALLICENCE 700 1- Zhang M. State Key Laboratory for Mesoscopic Physics, and Department of Physics, Peking University, 100871, Beijing, P.R. China aut NATIONALLICENCE 773 0- Applied Physics B Springer-Verlag 104/1(2011-07-01), 105-111 0946-2171 104:1<105 2011 104 340 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer