Abstract
Based on the first-principles, the electronic and optical properties of Bi2Se3/MoTe2 van der Waals heterostructure (vdWH) under vertical strain and electric field are studied. The calculated results show that the Bi2Se3/MoTe2 is a type-II band alignment with an indirect band gap of 4.6 meV. Compressive strain can increase interfacial charge transfer, the refractive index, reflectivity and absorption coefficient in the infrared region. The electric field can regulate the energy band gap but has little effect on the optical properties. Importantly, the combined action of positive electric field of 0.11 VÅ−1 and vertical strain with the interlayer distance of 2.90 Å, leads to the reflectivity reaching 88 %. The absorption coefficient is up to 0.7×106 cm−1 in the visible region. The fundamental reason is that the contribution coming from Bi-pz, Te-pz and Mo-dz2 orbital increase near the Fermi level. These research results provide a theoretical basis for material design and device optimization.
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