3D Behavior of Schottky Barriers of 2D Transition-Metal Dichalcogenides.

The transition metal dichalcogenides (TMDs) are two-dimensional layered solids with van der Waals bonding between layers. We calculate their Schottky barrier heights (SBHs) using supercell models and density functional theory. It is found that the SBHs without defects are quite strongly pinned, with a pinning factor S of about S = 0.3, a similar value for both top and edge contact geometries. This arises because there is direct bonding between the contact metal atoms and the TMD chalcogen atoms, for both top and edge contact geometries, despite the weak interlayer bonding in the isolated materials. The Schottky barriers largely follow the metal induced gap state (MIGS) model, like those of three-dimensional semiconductors, despite the bonding in the TMDs being largely constrained within the layers. The pinning energies are found to be lower in the gap for edge contact geometries than for top contact geometries, which might be used to obtain p-type contacts on MoS2.The authors acknowledge the financial support of EPSRC Grant EP/J011592.This is the author accepted manuscript. The final version is available from the American Chemical Society via http://dx.doi.org/10.1021/acsami.5b0689

Methane adsorption constrained by pore structure in high rank coals using FESEM, CO2 adsorption and NMRC techniques

This research was funded by the National Natural Science Fund (grant nos. 41830427, 41772160 and 41602170), the National Major Research Program for Science and Technology of China (grant no. 2016ZX05043-001), Key Research and Development Projects of The Xinjiang Uygur Autonomous Region (grant no. 2017B03019-01) and the Fundamental Research Funds for Central Universities (grant no. 2652018002).Peer reviewedPublisher PD

Investigations of CO2-water wettability of coal : NMR relaxation method

Acknowledgments We acknowledge financial support from the National Natural Science Foundation of China (41472137), the Key Research and Development Projects of The Xinjiang Uygur Autonomous Region (2017B03019-01), and the National Major Research Program for Science and Technology of China (2016ZX05043-001), and the Royal Society Edinburgh and National Natural Science Foundation China (NSFC 41711530129).Peer reviewedPostprin

Novel discrete fracture networks model for multiphase flow in coal

Acknowledgments This research was funded by the National Natural Science Foundation of China (Grants 41830427, 41922016, and 42130806) and the China Scholarship Council (202006400048).Peer reviewedPostprin

Investigation on the methane adsorption capacity in coals : considerations from nanopores by multifractal analysis

ACKNOWLEDGEMENTS This research was funded by the National Natural Science Foundation of China (grant numbers 41830427, 41922016, and 41772160).Peer reviewedPostprin

Review on Applications of X-ray computed tomography for coal characterization : recent progress and perspectives

This research was funded by the National Natural Science Foundation of China (grant nos. 42130806, 41830427, 41922016 and 42102227).Peer reviewedPostprin

Size Distribution and Fractal Characteristics of Coal Pores through Nuclear Magnetic Resonance Cryoporometry

This research was funded by the National Natural Science Foundation of China (Grant no. 41602170), the Research Program for Excellent Doctoral Dissertation Supervisor of Beijing (grant no. YB20101141501), the Key Project of Coal-based Science and Technology in Shanxi Province-CBM accumulation model and reservoir evaluation in Shanxi province (grant no. MQ2014-01) and the Fundamental Research Funds for Central Universities (grant no. 35832015136).Peer reviewedPostprin

Scale-span pore structure heterogeneity of high volatile bituminous coal and anthracite by FIB-SEM and X-ray μ-CT

This research was funded by the National Natural Science Foundation of China (grant nos.41830427, 41922016, and 41772160) and the Fundamental Research Funds for Central Universities (grant no. 2652018002).Peer reviewedPostprin

Insights into matrix compressibility of coals by mercury intrusion porosimetry and N2 adsorption

This research was funded by the National Natural Science Fund (grant nos. 41830427, 41602170 and 41772160), the National Major Research Program for Science and Technology of China (grant no. 2016ZX05043-001), the Key Research and DevelopmentProjects of the Xinjiang Uygur Autonomous Region (grant no. 2017B03019-01) and the Research Program for Excellent Doctoral Dissertation Supervisor of Beijing (grant no. YB20101141501).Peer reviewedPostprin

Atomic force microscopy investigation of nano-scale roughness and wettability in middle to high rank coals, with samples from Qinshui Basin, China

Acknowledgements This research was funded by the National Natural Science Fund (grant nos. 41830427, 42130806 and 41922016), the Fundamental Research Funds for Central Universities (grant no. 2652018002), and financial support from China Scholarship Council ((No.202006400048).Peer reviewedPostprin