17,170 research outputs found
Semiconducting graphene nanoribbon retains band gap on amorphous or crystalline SiO_2
Electronic properties of a semiconducting armchair graphene nanoribbon on SiO_2 are examined using first-principles calculations and taking into account the van der Waals interaction. Unlike semiconducting carbon nanotubes, which exhibit variations in band gap on SiO_2, the nanoribbon is
found to retain its band gap on SiO_2, regardless of the separation distance or the dielectric’s surface type—crystalline or amorphous. The interfacial interaction leads to electron-transfer from the nanoribbon to the dielectric. Moreover, for crystalline SiO_2, the quantity of electron-transfer and the binding energy depend strongly on the type of surface termination and weakly on the binding
sites
DFT based study on structural stability and transport properties of Sr3AsN: A potential thermoelectric material
Antiperovskite materials are well known for their high thermoelectric
performance and gained huge research interest. Here, we report the structural
stability and transport properties of SrAsN from a precise first-principles
study. The calculated equilibrium lattice parameters are in a good agreement
with the available data. We find that SrAsN is a mechanically,
energetically and dynamically stable at ambient condition. Our calculated
electronic structure indicates that it is a direct bandgap semiconductor, with
a value ~1.2 eV. Sr-4d and N-2p orbitals mainly formulate the direct bandgap.
This antiperovskite possesses a high Seebeck coefficient. Although its lattice
thermal conductivity is comparatively low, electronic thermal conductivity is
very high. The calculated maximum TE figure of merit is 0.75 at 700 K,
indicating that it is a potential material for thermoelectric applications.Comment: 22 pages, 11 figure
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