naa a22 4500 510800920 CHVBK 20180411083354.0 cr unu---uuuuu 180411e20130601xx s 000 0 eng 10.1007/s11664-013-2495-1 doi (NATIONALLICENCE)springer-10.1007/s11664-013-2495-1 Model of V Hg Incorporation in Arsenic-Doped HgCdTe: First-Principles Calculations [Elektronische Daten] [H. Duan, Y. Dong, Y. Huang, X. Chen, W. Lu] Following the suggestion that the AsHg-V Hg and AsHg-2V Hg defect complexes are potential sources of carrier compensation observed in As-doped HgCdTe, we have studied the electronic properties and formation energies of these complexes. We find that these complexes are electrically active acceptors but have exceedingly high formation energies, meaning that they play no role in carrier compensation except at low temperatures. V Hg will thus likely remain as an isolated defect. Such a model of V Hg incorporation allows us to further predict the postgrowth As activation. Our prediction emphasizes the AsHg-2V Hg complex as the starting defect for As activation, rather than the AsHg-V Hg pair as previously suggested. TMS, 2013 Arsenic-doped HgCdTe nationallicence first-principles calculations nationallicence Hg vacancies nationallicence Duan H. School of Physics and Optoelectronic Engineering, Guangdong University of Technology, 510006, Guangzhou, China aut Dong Y. School of Physics, South China University of Technology, 510640, Guangzhou, China aut Huang Y. National Laboratory for Infrared Physics, Shanghai Institute of Technical Physics, Chinese Academy of Sciences, 200083, Shanghai, China aut Chen X. National Laboratory for Infrared Physics, Shanghai Institute of Technical Physics, Chinese Academy of Sciences, 200083, Shanghai, China aut Lu W. National Laboratory for Infrared Physics, Shanghai Institute of Technical Physics, Chinese Academy of Sciences, 200083, Shanghai, China aut Journal of Electronic Materials Springer US; http://www.springer-ny.com 42/6(2013-06-01), 1010-1016 0361-5235 42:6<1010 2013 42 11664 https://doi.org/10.1007/s11664-013-2495-1 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s11664-013-2495-1 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Duan H. School of Physics and Optoelectronic Engineering, Guangdong University of Technology, 510006, Guangzhou, China aut NATIONALLICENCE 700 1- Dong Y. School of Physics, South China University of Technology, 510640, Guangzhou, China aut NATIONALLICENCE 700 1- Huang Y. National Laboratory for Infrared Physics, Shanghai Institute of Technical Physics, Chinese Academy of Sciences, 200083, Shanghai, China aut NATIONALLICENCE 700 1- Chen X. National Laboratory for Infrared Physics, Shanghai Institute of Technical Physics, Chinese Academy of Sciences, 200083, Shanghai, China aut NATIONALLICENCE 700 1- Lu W. National Laboratory for Infrared Physics, Shanghai Institute of Technical Physics, Chinese Academy of Sciences, 200083, Shanghai, China aut NATIONALLICENCE 773 0- Journal of Electronic Materials Springer US; http://www.springer-ny.com 42/6(2013-06-01), 1010-1016 0361-5235 42:6<1010 2013 42 11664 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer