The dataset for the article: "Self-Oriented MoS2 Nanosheets on Microcrystalline Diamond Layers: Controlled Synthesis and Optoelectronic Effects".

Dataset for the article "Self-oriented MoS2 nanosheets on microcrystalline diamond layers: controlled synthesis and opto-electronic effects".

Oleg Babčenko1, Michaela Sojková2, Martin Hulman2, Jan Čermák3, Alexander Kromka3, Victor E.P. Claerbout1, Paolo Nicolini1, Diego López-Carballeira1 , Jaroslav Kuliček1, 
Bohuslav Rezek1

1 Faculty of Electrical Engineering, Czech Technical University in Prague, Czechia
2 Institute of Electrical Engineering, Slovak Academy of Sciences, Bratislava, Slovakia
3 Institute of Physics, Czech Academy of Sciences, Prague, Czechia

Figure 1. Photographs and connection schemes of Kelvin probe force microscopy setup (a) and scanning Kelvin probe setup (b) employed for measurements of work function, charge, and photovoltage on MoS2/diamond heterostructures.

Figure 2. SEM surface morphology and corresponding Raman spectra (insets) of as-grown microcrystalline diamond film (a) and diamond films with MoS2 structures depending on the initial Mo layer thickness: 1 nm (b), 3 nm (c), 6 nm (d).

Figure 3. AFM topography images (a-c) and related KPFM surface potential maps (f -h) from MoS2 structures synthesized on diamond films using 1 nm Mo (a,f), 3 nm Mo (b,g), 6 nm Mo (c,h) layers. Comparison of root-mean-square roughness (d) and characteristic surface height profiles (e) obtained by AFM on the diamond facettes before and after the MoS2 growth.

Figure 4. Overview of the computational results. Schematic of the computational setup of the horizontal (a) and perpendicular (b) stackings. (c) Normalized total energy profile of minimized horizontal and perpendicular stacking structures plotted against the initial coating thickness of MoS2. The energy is normalized per formula unit (H2 and MoS2) in order to account for differences in area of the hydrogen surface and MoS2 thickness. Distributions of the change in per-atom charge and energy for the horizontal (d, f) and the perpendicular (e, g) configurations respectively.

Figure 5.  The time-resolved dependence of surface potentials from the illumination for pristine Mo (a) and MoS2 nano-sheets (b) on the diamond films.

Figure 6.  The MoS2-diamond heterostructure band diagram of charge carriers’ photo-generation/recombination.

Figure 7.  Atomic scale scheme of DFT analysis of MoS2 physisorption (in non-equivalent configurations) on H-terminated <111> diamond surface: (a) MoS2 laying horizontal on diamond, (b) MoS2 vertically oriented to diamond via Mo atom, (c) MoS2 vertically oriented to diamond via S atom. Charge clouds show distortion of the electron density after the physisorption: blue – increase, red – decrease.  Time dependent DFT analysis of excited states: (d) calculated UV-Vis absorption spectrum  of MoS2  and MoS2-diamond system with S facing the diamond; (e) atomic scale scheme of characteristic electron transition (D(S,P)β, with stronger oscillator strength) in the latter MoS2-diamond system showing orbital from where the electron is excited and to which it is excited (blue – positive electron density (electron), red – negative electron density (hole)); (f) example of an electron transition for vertical MoS2 with Mo facing diamond.

Figures S1-S12 in supplementary also added to dataset.