Le Duy, Barinov Alexei, Preciado Edwin, Isarraraz Miguel, Tanabe Iori, Komesu Takashi, Troha Conrad, Bartels Ludwig, Rahman Talat S, Dowben Peter A
Department of Physics, University of Central Florida, 4000 Central Florida Blvd., Orlando, FL 32816,USA.
J Phys Condens Matter. 2015 May 13;27(18):182201. doi: 10.1088/0953-8984/27/18/182201. Epub 2015 Apr 20.
We used angle-resolved photoemission spectroscopy (ARPES) to map out the band structure of single-layer WSe2. The splitting of the top of the valence band because of spin-orbit coupling is 513 ± 10 meV, in general agreement with theoretical predictions and in the same range as that of bulk WSe2. Overall, our density functional theory (DFT) calculations of the band structure are in excellent agreement with the ARPES results. We have verified that the few discrepancies between theory and experiment are not due to the effect of strain. The differences between the DFT-calculated band structure using local density approximation (LDA) and that using the generalized gradient approximation (GGA), for single-layer WSe2, are caused mainly by differences in the respective charge densities.
我们使用角分辨光电子能谱（ARPES）来绘制单层WSe₂的能带结构。由于自旋轨道耦合导致的价带顶分裂为513±10毫电子伏特，总体上与理论预测相符，且与体相WSe₂处于相同范围。总体而言，我们对能带结构的密度泛函理论（DFT）计算结果与ARPES结果高度吻合。我们已经证实，理论与实验之间的一些差异并非由应变效应引起。对于单层WSe₂，使用局域密度近似（LDA）和广义梯度近似（GGA）进行DFT计算得到的能带结构之间的差异，主要是由各自电荷密度的差异造成的。
