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In the present paper, the nature of electronic states and transport properties of nanostructured flower-like molybdenum disulphide grown by hydrothermal route has been studied. The band structure, electronic nature of charge, thermodynamics and the limit of phonon scattering through density functional theory (DFT) has also been studied. The band tail states, dynamics of trap states and transport of carriers was investigated through intensive impedance spectroscopy analysis. The direct fingerprint of density and band tail state is analyzed from the capacitance plot as capacitance reflects the capability of a semiconductor to accept or release the charge carriers with a corresponding change in its Fermi potential levels.

A recently introduced infrared photo-carrier radiometry and density functional perturbation theory (DFPT) techniques have been used to determine the temperature dependence of carrier mobility in flower type-MoS 2. The present study illustrates that a large amount of trapped charges leads to an underestimation of the measured effective mobility and the potential of the material. Thus, a continuous engineering effort is required to improve the quality of fabricated nanostructures for its potential applications. Recently, along with the rise of research interest in graphene, the search for two-dimensional materials with similar electrical and optical properties has also gained a major attention.

The family of transition metal dichalcogenides has a layered structure similar to graphene and has shown to be a promising candidate for efficient energy harvesting and storage devices. Among the various metal dichalcogenides, the semiconductor molybdenum disulphide (MoS 2) is of great interest because of the ability to fabricate in atomically thin membrane which has a long range of applications. Being a layered structure with weak van der Walls interaction, it allows the fabrication of layered samples using the chemical exfoliation method or mechanical peeling/cleavage like graphene on insulating substrates. However, in contrast to graphene, MoS 2 has demonstrated an indirect bandgap of ~1.2 eV for a multilayer structure and a direct bandgap of ~1.8 eV for a single atomic layer structure.

The existence of the bandgap has a serious influence on the nature of charge transport and the electronic states. The electronic, optical, morphological, thermodynamic and vibrational properties along with their applications in catalysis and hydrogen storage have been studied extensively for a few layer MoS 2 using various approaches and techniques,. Due to its unique property and application, the synthesis of high purity and large area MoS 2 nanostructures is always a topic of great interest. Different synthesis techniques like electrospinning, magnetron sputtering, microwave radiation, laser ablation, chemical solution routes and hydrothermal method have been used for the synthesis of MoS 2. The advent of mass production technologies has enabled the scalable growth of MoS 2, hence showing a commercially low cost viable path for MoS 2. However, the reported literature have shown that the room temperature mobility of single and multilayer MoS 2 is much lower than that of graphene which has been attributed to the bandgap, charge traps and phonon scattering in MoS 2.

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Understanding of band structure, electronic nature of charge trap and limit of phonon scattering at high temperature will provide a way to improve the mobility or even enhance the mobility to take the full advantage of technological potential of this material. Here, we present a facile strategy to synthesize a flower-like MoS 2 nanostructure by one pot hydrothermal method.

The present study is also focused on the band tail states, dynamics of trap states and transport of carriers through systematic analysis of impedance spectroscopy and from first principles studies using density functional theory. The complementary modeling and first principles studies allows drawing an insight into device quality such as bandgap and its trap states, and electron-phonon interaction. Morphological, elemental and structural analysis shows the high magnification FESEM image of interconnected and self-assembled nanosheets of MoS 2 with various folds. The as-synthesized MoS 2 powder consists of several individual flower-like spherical shaped particles with an average grain size of ~300 to 350 nm. The average grain size of the nanostructures was estimated from ImageJ software. The possible mechanism for the formation of flower-like MoS 2 nanostructures is suggested as follows: MoO 4 − and ammonium ions released from the ammonium molybdate and sulphur released from thio urea during the hydrothermal synthesis acts as a source for the formation of MoS 2 nanostructures.