Regensburg 2010 – scientific programme

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HL: Fachverband Halbleiterphysik

HL 63: III-V Semiconductors

HL 63.2: Talk

Friday, March 26, 2010, 10:30–10:45, H13

Band structure and effective mass calculations for III-V compound semiconductors using hybrid functionals and optimized local potentials — •Yoon-Suk Kim, Martijn Marsman, and Georg Kresse — Faculty of Physics, University of Vienna, Austria

The band structures of III-V semiconductors (InP, InAs, InSb, GaAs, and GaSb) are calculated using the HSE06 hybrid functional, GW, and local potentials optimized for the description of band gaps. We show that the inclusion of a quarter of the exact HF exchange allows to predict accurate direct band gaps for InP, InAs, and InSb, i.e., 1.48, 0.42, 0.28 eV,[1] in good agreement with recent experiments, i.e., 1.42, 0.42, 0.24 eV,[2] respectively. The calculated effective masses and Luttinger parameters are also in reasonable agreement with experiment, although a tendency towards underestimation is observed with increasing anion mass. In order to find more efficient methods than hybrid functionals, the modified Becke-Johnson exchange potential[3] is also employed to calculate the effective masses. The agreement of the effective masses with experiment is comparable to the one obtained with the HSE06 hybrid functional. Therefore, this opens a way to model band structures of much large systems than possible using hybrid functionals.

[1] Y.-S. Kim, K. Hummer, and G. Kresse, Phys. Rev. B 80, 35203 (2009).

[2] I. Vurgaftman, J.R. Meyer, and L.R. Ram-Mohan, J. Appl. Phys. 89, 5815 (2001).

[3] F. Tran and P. Blaha, Phys. Rev. Lett. 102, 226401 (2009).