QuantumATK is an integrated set of atomic-scale modelling tools developed since 2003 by professional software engineers in collaboration with academic researchers. While different aspects and individual modules of the platform have been previously presented, the purpose of this paper is to give a general overview of the platform. The QuantumATK simulation engines enable electronic-structure calculations using density functional theory or tight-binding model Hamiltonians, and also offers bonded or reactive empirical force fields in many different parametrizations. Density functional theory is implemented using either a plane-wave basis or expansion of electronic states in a linear combination of atomic orbitals. The platform includes a long list of advanced modules, including Green's-function methods for electron transport simulations and surface calculations, first-principles electron-phonon and electron-photon couplings, simulation of atomic-scale heat transport, ion dynamics, spintronics, optical properties of materials, static polarization, and more. Seamless integration of the different simulation engines into a common platform allows for easy combination of different simulation methods into complex workflows. Besides giving a general overview and presenting a number of implementation details not previously published, we also present four different application examples. These are calculations of the phonon-limited mobility of Cu, Ag and Au, electron transport in a gated 2D device, multi-model simulation of lithium ion drift through a battery cathode in an external electric field, and electronic-structure calculations of the composition-dependent band gap of SiGe alloys.

We present density functional theory calculations of the phonon-limited mobility in n-type monolayer graphene, silicene and MoS2. The material properties, including the electron-phonon interaction, are calculated from first-principles. We provide a detailed description of the normalized full-band relaxation time approximation for the linearized Boltzmann transport equation (BTE) that includes inelastic scattering processes. The bulk electron-phonon coupling is evaluated by a supercell method. The method employed is fully numerical and does therefore not require a semianalytic treatment of part of the problem and, importantly, it keeps the anisotropy information stored in the coupling as well as the band structure. In addition, we perform calculations of the low-field mobility and its dependence on carrier density and temperature to obtain a better understanding of transport in graphene, silicene and monolayer MoS2. Unlike graphene, the carriers in silicene show strong interaction with the out-of-plane modes. We find that graphene has more than an order of magnitude higher mobility compared to silicene. For MoS2, we obtain several orders of magnitude lower mobilities in agreement with other recent theoretical results. The simulations illustrate the predictive capabilities of the newly implemented BTE solver applied in simulation tools based on first-principles and localized basis sets.

We present calculations of the electronic and thermal transport properties of graphene antidot lattices with a finite length along the transport direction. The calculations are based on a single orbital tight-binding model and the Brenner potential. We show that both electronic and thermal transport properties converge fast toward the bulk limit with increasing length of the lattice: only a few repetitions (~6) of the fundamental unit cell are required to recover the electronic band gap of the infinite lattice as a transport gap for the finite lattice. We investigate how different antidot shapes and sizes affect the thermoelectric properties. The resulting thermoelectric figure of merit, ZT, can exceed 0.25, and it is highly sensitive to the atomic arrangement of the antidot edges. Specifically, hexagonal holes with pure zigzag edges lead to an order-of-magnitude smaller ZT as compared to pure armchair edges. We explain this behavior as a consequence of the localization of states, which predominantly occurs for zigzag edges, and of an increased splitting of the electronic minibands, which reduces the power factor.Comment: 12 pages, 13 figures. Submitted to Phys. Rev.

We present calculations of the inelastic vibrational signals in the electrical current through a graphene nanoconstriction. We find that the inelastic signals are only present when the Fermi-level position is tuned to electron transmission resonances, thus, providing a fingerprint which can link an electron transmission resonance to originate from the nanoconstriction. The calculations are based on a novel first-principles method which includes the phonon broadening due to coupling with phonons in the electrodes. We find that the signals are modified due to the strong coupling to the electrodes, however, still remain as robust fingerprints of the vibrations in the nanoconstriction. We investigate the effect of including the full self-consistent potential drop due to finite bias and gate doping on the calculations and find this to be of minor importance.

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