Luis A. Agapito

Convergence of multi-valley bands as the electronic origin of high thermoelectric performance in CoSb3 skutterudites.

Filled skutterudites R(x)Co4Sb12 are excellent n-type thermoelectric materials owing to their high electronic mobility and high effective mass, combined with low thermal conductivity associated with the addition of filler atoms into the void site. The favourable electronic band structure in n-type CoSb3 is typically attributed to threefold degeneracy at the conduction band minimum accompanied by linear band behaviour at higher carrier concentrations, which is thought to be related to the increase in effective mass as the doping level increases. Using combined experimental and computational studies, we show instead that a secondary conduction band with 12 conducting carrier pockets (which converges with the primary band at high temperatures) is responsible for the extraordinary thermoelectric performance of n-type CoSb3 skutterudites. A theoretical explanation is also provided as to why the linear (or Kane-type) band feature is not beneficial for thermoelectrics.

Room-temperature high on/off ratio in suspended graphene nanoribbon field-effect transistors

We have fabricated suspended few-layer (1-3 layers) graphene nanoribbon field-effect transistors from unzipped multi-wall carbon nanotubes. Electrical transport measurements show that current annealing effectively removes the impurities on the suspended graphene nanoribbons, uncovering the intrinsic ambipolar transfer characteristic of graphene. Further increasing the annealing current creates a narrow constriction in the ribbon, leading to the formation of a large bandgap and subsequent high on/off ratio (which can exceed 10(4)). Such fabricated devices are thermally and mechanically stable: repeated thermal cycling has little effect on their electrical properties. This work shows for the first time that ambipolar field-effect characteristics and high on/off ratios at room temperature can be achieved in relatively wide graphene nanoribbons (15-50 nm) by controlled current annealing.

Effective and accurate representation of extended Bloch states on finite Hilbert spaces

We present a straightforward, noniterative projection scheme that can represent the electronic ground state of a periodic system on a finite atomic-orbital-like basis, up to a predictable number of electronic states and with controllable accuracy. By co-filtering the projections of plane-wave Bloch states with high-kinetic-energy components, the richness of the finite space and thus the number of exactly-reproduced bands can be selectively increased at a negligible computational cost, an essential requirement for the design of efficient algorithms for electronic structure simulations of realistic material systems and massive high-throughput investigations.

Improved predictions of the physical properties of Zn- and Cd-based wide band-gap semiconductors: a validation of the ACBN0 functional

We study the physical properties of Zn

Strain-induced topological insulator phase transition in HgSe

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Accurate tight-binding Hamiltonians for two-dimensional and layered materials

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Accurate ab initio tight-binding Hamiltonians: Effective tools for electronic transport and optical spectroscopy from first principles

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Accurate tight-binding Hamiltonian matrices from ab-initio calculations: Minimal basis sets

=O, S, Se, Te) and Cd

Reformulation of DFT + U as a Pseudohybrid Hubbard Density Functional for Accelerated Materials Discovery

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Approaching the intrinsic band gap in suspended high-mobility graphene nanoribbons

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