For research, 2014 has been an extremely fun year. Many new projects that went in unexpected directions, keeping things fresh and interesting. My research group composition has been changing too (Out: Lee to Kytoto, Davide to Oxford and Rachel to Queen Mary; In: Suzy from York, Ruoxi from Fudan, Katrine from Aarhus), which alters the dynamic. There is no such thing as a quiet or normal week.
Publications from 2014:
- Automated procedure to determine the thermodynamic stability of a material and the range of chemical potentials necessary for its formation relative to competing phases and compounds
- Electronic structure and band alignment of zinc nitride, Zn3N2 (OA)
- From kesterite to stannite photovoltaics: Stability and band gaps of the Cu2(Zn,Fe)SnS4 alloy (OA)
- N incorporation and associated localized vibrational modes in GaSb
- Prediction of Electron Energies in Metal Oxides (OA)
- Three-electron two-centred bonds and the stabilisation of cationic sulfur radicals (OA)
- Crystal electron binding energy and surface work function control of tin dioxide
- Defect chemistry of Ti and Fe impurities and aggregates in Al2O3 (OA)
- Computational screening of structural and compositional factors for electrically conductive coordination polymers (OA)
- Relativistic quasiparticle self-consistent electronic structure of hybrid halide perovskite photovoltaic absorbers
- Ultra-thin oxide films for band engineering: design principles and numerical experiments
- Ab initio thermodynamic model of Cu2ZnSnS4 (OA)
- Atomistic Origins of High-Performance in Hybrid Halide Perovskite Solar Cells (OA)
- Thermal physics of the lead chalcogenides PbS, PbSe, and PbTe from first principles
- Origin of deep subgap states in amorphous indium gallium zinc oxide: Chemically disordered coordination of oxygen
- Design of I2−II−IV−VI4 Semiconductors through Element Substitution: The Thermodynamic Stability Limit and Chemical Trend
- Electronic Chemical Potentials of Porous Metal−Organic Frameworks (OA)
- Ellipsometric characterization and density-functional theory analysis of anisotropic optical properties of single-crystal SnS
- Molecular ferroelectric contributions to anomalous hysteresis in hybrid perovskite solar cells (OA)
- Identification of critical stacking faults in thin-film CdTe solar cells
- Stacking-dependent energetics and electronic structure of ultrathin polymorphic V2VI3 topological insulator nanofilms
- Ligand design for long-range magnetic order in metal–organic frameworks (OA)
- Transferable Force Field for Metal−Organic Frameworks from First-Principles: BTW-FF (OA)
- Tunable Trimers: Using Temperature and Pressure to Control Luminescent Emission in Gold(I) Pyrazolate-Based Trimers (OA)
- Electronic Structure Modulation of Metal−Organic Frameworks for Hybrid Devices (OA)
We have done better for fully open access (OA) publications this year, but still room for improvement. Generally, we don't pay for gold open access with the American Physical Society (e.g. Physical Review B or Physical Review Letters) because they have the most generous policy for hosting on preprint servers, personal websites and institutional databases.