Effects of gas adsorption on monolayer SiBN and implications for sensing applications.

Using density functional theory, we investigate the adsorption behavior of CO, NH, and NO molecules on monolayer SiBN. The energetically favorable structural configurations along with their adsorption energies, charge transfers, and electronic properties are discussed. The CO and NHmolecules show physisorption with moderate adsorption energies, whereas the NO molecule is subject to chemisorption.

Quantum Transport Through Tunable Molecular Diodes.

Employing self-interaction corrected density functional theory combined with the non-equilibrium Green's function method, we study the quantum transport through molecules with different numbers of phenyl (donor) and pyrimidinyl (acceptor) rings in order to evaluate the effects of the molecular composition on the transport properties. Excellent agreement with the results of recent experiments addressing the rectification behavior of molecular junctions is obtained, which demonstrates the potential of quantum transport simulations for designing high performance junctions by tuning the molecular specifications.

Carrier generation in multicomponent wide-bandgap oxides: InGaZnO4.

To exploit the full potential of multicomponent wide-bandgap oxides, an in-depth understanding of the complex defect chemistry and of the role played by the constituent oxides is required. In this work, thorough theoretical and experimental investigations are combined in order to explain the carrier generation and transport in crystalline InGaZnO4. Using first-principles density functional approach, we calculate the formation energies and transition levels of possible acceptor and donor point defects as well as the implied defect complexes in InGaZnO4 and determine the equilibrium defect and electron densities as a function of growth temperature and oxygen partial pressure.