【摘 要】
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We present a theoretical study of the structural, electronic and transport properties of bulk Bi2Te3 within density functional theory taking into account th
【出 处】
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第十三届国际凝聚态理论与计算材料学会议(The 13th International Conference on Con
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We present a theoretical study of the structural, electronic and transport properties of bulk Bi2Te3 within density functional theory taking into account the van der Waals interactions (vdW) and the quasiparticle self-energy corrections.It is found that the optB86b-vdW functional can well reproduce the experimental lattice constants and interlayer distances for Bi2Te3.Based on the fully optimized structure, the band structure of Bi2Te3 is obtained from first-principles calculations with the GW approximation and the Wannier function interpolation method.The global band extrema are found to be off the high-symmetry lines, and the real energy band calculated is in good agreement with that measured experimentally.In combination with the Boltzmann theory, the GW calculations also give accurate prediction of the transport properties, and the calculated thermoelectric coefficients of Bi2Te3 almost coincide with the experimental data.
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