Keele Data Repository

Morbec, Juliana M (2024) Output files of the calculations of pentacene on TMDs considering effects of rotation and molecular concentration.

These are output files of density-functional-theory calculations obtained using the Quantum ESPRESSO code (https://www.quantum-espresso.org/). We considered two different sizes for the supercell: 6x3 and 7x4. In both cases, the pentacene molecule was placed in different adsorption sites and different adsorption sites. Details of the calculation can be found at https://arxiv.org/abs/2312.13025. Abstract: Heterostructures composed of pentacene (PEN) molecules and transition metal dichalchogenides (TMDs) are promising materials for small, flexible and lightweight photovoltaic devices and various other optoelectronic applications. The effects of changing concentration and orientation of adsorbed pentacene molecules on two-dimensional monolayer substrates of TMDs, namely MoS2, MoSe2, WS2 and WSe2, were investigated using first-principles calculations based on density functional theory. We examined the structural and electronic properties of the corresponding PEN/TMD heterostructures and compared these between differing pentacene concentrations and the orientations of pentacene with respect to the underlying substrate crystal structure. We analyse the band alignment of the heterostructures and demonstrate a concentration-dependent staggered-to-straddling (type II-I) band gap transition in PEN/MoSe2.