Quasi-particle band structure of potassium-doped few-layer black phosphorus with GW approximation

ORAL

Abstract

We calculate the quasi-particle band structure of pristine and potassium-doped black phosphorus (BP) by using the GW approximation. We obtain band gaps of pristine bulk and few-layer BP and compare them with the result of the density functional calculations and experimental measurements. For potassium-doped cases, we calculate the electronic band structure of potassium-doped few-layer BPs with various doping densities. We obtain the critical doping density for the band-gap closing, and the energy-band dispersions when the band gap is inverted. We discuss Dirac semimetal properties of doped few-layer BPs obtained by the GW approximation. This work was supported by NRF of Korea (Grant No. 2011-0018306) and KISTI supercomputing center (Project No. KSC-2015-C3-039).

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Authors

  • Han-gyu Kim

    Department of Physics, IPAP, and Center for Computational Studies of Advanced Electronic Material Properties, Yonsei University, Seoul, Korea

  • Seung Su Baik

    Department of Physics, IPAP, and Center for Computational Studies of Advanced Electronic Material Properties, Yonsei University, Seoul, Korea, Dept. of Physics, IPAP, and CCSAEMP, Yonsei University, Korea

  • Hyoung Joon Choi

    Department of Physics, IPAP, and Center for Computational Studies of Advanced Electronic Material Properties, Yonsei University, Seoul, Korea, Yonsei Univ, Dept. of Physics, IPAP, and CCSAEMP, Yonsei University, Korea, Department of Physics, IPAP, and Center for Computational Studies of Advanced Electronic Material Properties, Yonsei University, Seoul 03722, Korea