naa a22 4500 510805183 CHVBK 20180411083413.0 cr unu---uuuuu 180411e20131101xx s 000 0 eng 10.1007/s11664-013-2574-3 doi (NATIONALLICENCE)springer-10.1007/s11664-013-2574-3 Interaction Between AsHg and V Hg in Arsenic-Doped Hg1− x Cd x Te [Elektronische Daten] [Ziyan Wang, Yan Huang, Xiaoshuang Chen, Huxian Zhao, Wen Lei, Wei Lu] Arsenic-related defect complexes have been proven responsible for the charge-compensation effects in arsenic-doped Hg1−x Cd x Te, but the underlying mechanism is still unclear. In this study, we systematically investigated the interaction between arsenic donor (AsHg) and mercury vacancy (V Hg) versus the AsHg-V Hg separation in arsenic-doped Hg1−x Cd x Te using first-principles calculations. A new long-range interaction between AsHg and V Hg is found, and the related binding energies and electronic structures are calculated to reveal its coupling mechanism. Our results show that V Hg can increase the distortion of the lattice collaboratively with AsHg due to the different characteristics of AsHg and V Hg in distorting the lattice. The relaxational enhancement as well as the electrical compensation of the AsHg donor is weakened as V Hg moves away from AsHg, and the underlying mechanism is revealed. In addition, a set of defect levels in the band gap generated from the donor-acceptor interaction are also shown, and the origin of these levels is explored. The results of this work are important for theoretically explaining the characteristics of complicated defect levels found in experiments. TMS, 2013 Arsenic-doped Hg1− x Cd x Te nationallicence first-principles calculation nationallicence defects nationallicence long-range interaction nationallicence Wang Ziyan National Laboratory for Infrared Physics, Shanghai Institute of Technical Physics, Chinese Academy of Sciences, 500 Yu Tian Road, 200083, Shanghai, China aut Huang Yan National Laboratory for Infrared Physics, Shanghai Institute of Technical Physics, Chinese Academy of Sciences, 500 Yu Tian Road, 200083, Shanghai, China aut Chen Xiaoshuang National Laboratory for Infrared Physics, Shanghai Institute of Technical Physics, Chinese Academy of Sciences, 500 Yu Tian Road, 200083, Shanghai, China aut Zhao Huxian National Laboratory for Infrared Physics, Shanghai Institute of Technical Physics, Chinese Academy of Sciences, 500 Yu Tian Road, 200083, Shanghai, China aut Lei Wen School of Electrical, Electronic and Computer Engineering, University of Western Australia, 35 Stirling Highway, 6009, Crawley, WA, Australia aut Lu Wei National Laboratory for Infrared Physics, Shanghai Institute of Technical Physics, Chinese Academy of Sciences, 500 Yu Tian Road, 200083, Shanghai, China aut Journal of Electronic Materials Springer US; http://www.springer-ny.com 42/11(2013-11-01), 3054-3058 0361-5235 42:11<3054 2013 42 11664 https://doi.org/10.1007/s11664-013-2574-3 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s11664-013-2574-3 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Wang Ziyan National Laboratory for Infrared Physics, Shanghai Institute of Technical Physics, Chinese Academy of Sciences, 500 Yu Tian Road, 200083, Shanghai, China aut NATIONALLICENCE 700 1- Huang Yan National Laboratory for Infrared Physics, Shanghai Institute of Technical Physics, Chinese Academy of Sciences, 500 Yu Tian Road, 200083, Shanghai, China aut NATIONALLICENCE 700 1- Chen Xiaoshuang National Laboratory for Infrared Physics, Shanghai Institute of Technical Physics, Chinese Academy of Sciences, 500 Yu Tian Road, 200083, Shanghai, China aut NATIONALLICENCE 700 1- Zhao Huxian National Laboratory for Infrared Physics, Shanghai Institute of Technical Physics, Chinese Academy of Sciences, 500 Yu Tian Road, 200083, Shanghai, China aut NATIONALLICENCE 700 1- Lei Wen School of Electrical, Electronic and Computer Engineering, University of Western Australia, 35 Stirling Highway, 6009, Crawley, WA, Australia aut NATIONALLICENCE 700 1- Lu Wei National Laboratory for Infrared Physics, Shanghai Institute of Technical Physics, Chinese Academy of Sciences, 500 Yu Tian Road, 200083, Shanghai, China aut NATIONALLICENCE 773 0- Journal of Electronic Materials Springer US; http://www.springer-ny.com 42/11(2013-11-01), 3054-3058 0361-5235 42:11<3054 2013 42 11664 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer