Band Offsets Engineering for van der Waals Heterostructure Devices

Two-dimensional crystals (2D) and their stacks in van der Waals heterostructures became prospective for novel devices and physics. To surmount commensurability limitations within first-principles investigations, the coincidence lattice method is developed\footnote[1]{D. S. Koda, F. Bechstedt, M. Marques, and L. K. Teles, \textit{J. Phys. Chem. C} \textbf{120} (2016) 10895.}, enabling studies on interlayer twist\footnote[2]{D. S. Koda, F. Bechstedt, M. Marques, and L. K. Teles, \textit{J. Electron. Mater.} (2016).} and quasiparticle corrections despite limited computational resources. Interesting properties are observed within stacked systems, such as structural deformation on contact, strong orbital hybridization, and tunable band offsets by application of pressure and vertical electric fields\footnote[3]{D. S. Koda, F. Bechstedt, M. Marques, and L. K. Teles, submitted to the \textit{J. Phys. Chem. Lett.} (2016).}. These studies could help to develop versatile electronic and optoelectronic devices and unravel new physics within 2D interfaces.