Wavefunction Properties and Electronic Band Structures of High-Mobility Semiconductor Nanosheet MoS$_{2}$

ORAL

Abstract

Molybdenum disulfide (MoS$_{2})$ nanosheet is regarded as one of the most promising alternatives to the current semiconductors due to its significant band-gap and electron-mobility enhancement upon exfoliating. To elucidate such thickness-dependent properties, we have studied the electronic band structures of bulk and monolayer MoS$_{2}$ by using the first-principles density-functional method as implemented in the SIESTA code. Based on the wavefunction analyses at the conduction band minimum (CBM) points, we have investigated possible origins of mobility difference between bulk and monolayer MoS$_{2}$. We provide formation energies of substitutional impurities at the Mo and S sites, and discuss feasible electron sources which may induce a significant difference in the carrier lifetime. This work was supported by NRF of Korea (Grant Nos. 2009-0079462 and 2011-0018306), Nano-Material Technology Development Program (2012M3a7B4034985), and KISTI supercomputing center (Project No. KSC-2013-C3-008).

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Authors

  • Seung Su Baik

    • 1. Center for Computational Studies of Advanced Electronic Material Properties and 2. Dept. of Physics and IPAP, Yonsei University, Korea

  • Hee Sung Lee

    • Dept. of Physics and IPAP, Yonsei University, Korea

  • Seongil Im

    • Dept. of Physics and IPAP, Yonsei University, Korea

  • Hyoung Joon Choi

    • 1. Center for Computational Studies of Advanced Electronic Material Properties and 2. Dept. of Physics and IPAP, Yonsei University, Korea
    • Department of Physics, Yonsei University, Seoul 120-749, Republic of Korea
    • Dept. of Physics and Center for Computational Studies of Advanced Electron Material Properties, Yonsei University, Seoul, Korea