Transport behavior of holes in boron delta-doped diamond structures

Boron delta-doped diamond structures have been synthesized using microwave plasma chemical vapor deposition and fabricated into FET and gated Hall bar devices for assessment of the electrical characteristics. A detailed study of variable temperature Hall, conductivity, and field-effect mobility measurements was completed. This was supported by Schr€dinger-Poisson and relaxation time o calculations based upon application of Fermi’s golden rule. A two carrier-type model was developed with an activation energy of $0.2 eV between the delta layer lowest subband with mobility$1 cm2/Vs and the bulk valence band with high mobility. This new understanding of the transport of holes in such boron delta-doped structures has shown that although Hall mobility as high as 900 cm2/Vs was measured at room temperature, this dramatically overstates the actual useful performance of the device

First principles electronic and elastic properties of fresnoite Ba2TiSi2O8 (dataset)

Ba2TiSi2O8 publication data. All data was obtained using the "vasp.5.4.1" planewave simulation package. The following files are inputs to this density functional theory (DFT) code. POSCAR's (input files containing the atomic structure of the material) INCAR's (input files containing the settings used to run the calculation)The article associated with this data is in ORE at http://hdl.handle.net/10871/30721Electronic, structural and elastic properties of fresnoite, Ba2TiSi2O8 (BTSO), are obtained via first principles calculations. The electronic properties having been comparatively analysed using both the generalised gradient approximation and the hybrid functional method. The indirect band gap of BTSO is found to change significantly through the choice of functional; it shows an increase from 3.79 eV to 5.72 eV. A small indirect gap of 0.33 eV is also present directly above the conduction band edge, which allows for small optical transitions similar to that of defect transitions. The titanium orbitals are dominant near the conduction band edge, with oxygen orbitals being the main contributor to the valence band edge. Dielectric and elastic properties of the material are also obtained, with the bulk modulus being 131.73 GPa and the elastic moduli along the [1 0 0] and [0 0 1] directions being 180.57 GPa and 102.56 GPa, respectively. Theoretical values for Raman frequencies are reported for BTSO. Finally, Bader charge analysis reveals the barium and titanium atoms in BTSO are comparable to their charges in BaTiO3. However, due to the presence of the Si–O bonds, oxygen exhibits a significant charge redistribution. Through the choice of functional, charge can become more localised on the oxygen atoms.Via our membership of the UK’s HEC Materials Chemistry Consortium, which is funded by EPSRC (EP/ L000202), this work used the ARCHER UK National Supercomputing Service (www.archer.ac.uk). We acknowledge financial support from the Engineering and Physical Sciences Research Council (EPSRC) of the United Kingdom, via the EPSRC Centre for Doctoral Training in Metamaterials (Grant No. EP/L015331/1)

Dataset for: Solvothermal Synthesis of Sn3N4 as a High Capacity Sodium-Ion Anode: Theoretical and Experimental Study of its Storage Mechanism

Dataset supporting published paper: Fitch, S, Cibin, G, Hepplestone, S, Garcia-Araez, N &amp; Hector, AL 2020, &#39;Solvothermal Synthesis of Sn3N4 as a High Capacity Sodium-Ion Anode: Theoretical and Experimental Study of its Storage Mechanism&#39; Journal of Materials Chemistry A.</span

Strain-engineered inverse charge-funnelling in layered semiconductors

The control of charges in a circuit due to an external electric field is ubiquitous to the exchange, storage and manipulation of information in a wide range of applications. Conversely, the ability to grow clean interfaces between materials has been a stepping stone for engineering built-in electric fields largely exploited in modern photovoltaics and opto-electronics. The emergence of atomically thin semiconductors is now enabling new ways to attain electric fields and unveil novel charge transport mechanisms. Here, we report the first direct electrical observation of the inverse charge-funnel effect enabled by deterministic and spatially resolved strain-induced electric fields in a thin sheet of HfS2. We demonstrate that charges driven by these spatially varying electric fields in the channel of a phototransistor lead to a 350% enhancement in the responsivity. These findings could enable the informed design of highly efficient photovoltaic cells