Berlin 2015 – scientific programme
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HL: Fachverband Halbleiterphysik
HL 57: Optical properties of bulk semiconductors
HL 57.5: Talk
Wednesday, March 18, 2015, 17:15–17:30, EW 015
First-Principles calculations of the single-particle properties for novel Bismide and Nitride containing III-V semiconductors — •Phil Rosenow1, Phillip Springer1, Stephan W. Koch2, and Ralf Tonner3 — 1Research Training Group GRK 1782, Philipps-Universität Marburg, 35032 Marburg, Germany — 2Department of Physics, Philipps-Universität Marburg, 35032 Marburg, Germany — 3Department of Chemistry, Philipps-Universität Marburg, 35032 Marburg, Germany
Novel, Bi and/or N containing GaAs based semiconductor systems have great potential for optoelectronic applications ranging from lasers, LEDs, solar cells, all the way to detectors.(1) For the systematic microscopic modelling of such devices, it is a prerequisite to have reliable information on the electronic bandstructure and the single-particle wavefunctions of the respective materials. Here, we use DFT with the MBJLDA functional. Using the resulting bandstructure, we used a least-squares fitting procedure to extract k· p parameters.(2) Since the extracted k· p parameters incorporate the effects of other bands, they are effective parameters allowing to treat systems that have not been experimentally characterized in any way since all parameters can be obtained computationally. Effects of disorder in mixed systems can be treated as well by averaging over various congigurations.
(1) N. Koukourakis et al., Appl. Phys. Lett. 2012, 100, 092107-092103.
(2) R. Oszwaldowski, M. Reichelt, T. Meier, S. W. Koch, M. Rohlfing, Phys. Rev. B 2005, 71.