Phase-selective synthesis of 1T' MoS monolayers and heterophase bilayers.

Two-dimensional (2D) MoS, which has great potential for optoelectronic and other applications, is thermodynamically stable and hence easily synthesized in its semiconducting 2H phase. In contrast, growth of its metastable 1T and 1T' phases is hampered by their higher formation energy. Here we use theoretical calculations to design a potassium (K)-assisted chemical vapour deposition method for the phase-selective growth of 1T' MoS monolayers and 1T'/2H heterophase bilayers.

Effects of hydrogen bond on 2-aminopyridine and its derivatives complexes in methanol solvent.

In the present work, the time-dependent density functional theory (TD-DFT) method was adopted to investigate the excited state hydrogen-bond dynamics of 2-aminopyridine monomer (2AP) and its derivatives in hydrogen donating methanol solvent. The calculated steady-state absorption and fluorescence spectra agree well with the experimental results. Theoretical results state that the bond lengths of both O-H and N-H bands are lengthened, while the intermolecular hydrogen bond lengths are shortened in the excited state.