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The electronic structure and the formation of polarons in Mo-doped BiVO4 measured by angle-resolved photoemission spectroscopy

机译：角分辨光发射光谱法测量Mo掺杂BiVO4中的电子结构和极化子的形成

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摘要

We experimentally investigated the electronic structure of Mo-doped BiVO _(4) high-quality single-crystals with synchrotron radiation-excited angle-resolved photoelectron spectroscopy (ARPES). By photon-energy dependent ARPES, we measured the bulk-derived valence band dispersion along the direction normal to the (010) cleavage plane, while the dispersion along the in-plane directions is obtained by angle-dependent measurements at fixed photon energy. Our data show that the valence band has a width of about 4.75 eV and is composed of many peaks, the two most intense have energies in good agreement with the theoretically calculated ones. A non-dispersive feature is observed in the fundamental gap, which we attribute to quasiparticle excitations coupling electrons and phonons, i.e. polarons. The determination of the polaron peak binding energy and bulk band gap allows to fix the value of the theoretical mixing parameter necessary in hybrid Hartree–Fock calculations to reproduce the experimental data. The attribution of the in-gap peak to polarons is strengthened by our discussion in the context of experimental transport data and ab initio theory.
机译：我们用同步加速器辐射激发的角分辨光电子能谱（ARPES）实验研究了Mo掺杂的BiVO _（4）高质量单晶的电子结构。通过依赖于光子能量的ARPES，我们测量了沿垂直于（010）分裂平面的方向的本体衍生的价带色散，而沿面内方向的色散是通过在固定光子能量下通过角度依赖的测量获得的。我们的数据表明，价带的宽度约为4.75 eV，由许多峰组成，两个最强的峰的能量与理论计算的峰高度吻合。在基本间隙中观察到非分散特征，我们将其归因于耦合电子和声子即极化子的准粒子激发。极化子峰结合能和体带隙的确定允许固定混合Hartree-Fock计算中再现实验数据所必需的理论混合参数的值。在实验传输数据和从头算理论的背景下，我们的讨论加强了能隙峰对极化子的归属。

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