Surface band characters of the Weyl semimetal candidate material MoTe2 revealed by one-step angle-resolved photoemission theory

The layered two-dimensional material ${\mathrm{MoTe}}_{2}$ in the ${T}_{d}$ crystal phase is a semimetal which has theoretically been predicted to possess topologically nontrivial bands corresponding to Weyl fermions. Clear experimental evidence by angle-resolved photoemission spectroscopy (ARPES) is, however, lacking, which calls for a careful examination of the relation between ground state band structure calculations and ARPES intensity plots. Here we report a study of the near-Fermi-energy band structure of ${\mathrm{MoTe}}_{2}({T}_{d})$ by means of ARPES measurements, density functional theory, and one-step-model ARPES calculations. Good agreement between theory and experiment is obtained. We analyze the orbital character of the surface bands and its relation to the ARPES polarization dependence. We find that light polarization has a major effect on which bands can be observed by ARPES. For $s$-polarized light, the ARPES intensity is dominated by subsurface Mo $d$ orbitals, while $p$-polarized light reveals the bands mainly derived from Te $p$ orbitals. Suitable light polarization for observing either an electron or hole pocket are determined.