Electronic Structure of the Perylene–Zinc Oxide Interface: Computational Study of Photoinduced Electron Transfer and Impact of Surface Defects

The electronic properties of dye-sensitized semiconductor surfaces consisting of perylene chromophores chemisorbed on zinc oxide via different spacer-anchor groups have been studied at the density-functional-theory level. The energy distributions of the donor states and the rates of photoinduced electron transfer from dye to surface are predicted. We evaluate in particular the impact of saturated versus unsaturated aliphatic spacer groups inserted between the perylene chromophore and the semiconductor as well as the influence of surface defects on the electron-injection rates

Screening Mixed-Metal Sn₂M(III)Ch₂X₃ Chalcohalides for Photovoltaic Applications

Quaternary mixed-metal chalcohalides (Sn2M(III)Ch2X3) are emerging as promising lead-free, perovskite-inspired photovoltaic absorbers. Motivated by recent developments of a first Sn2SbS2I3-based device, we used density functional theory to identify lead-free Sn2M(III)Ch2X3 materials that are structurally and energetically stable within Cmcm, Cmc21, and P21/c space groups and have a band gap in the range of 0.7–2.0 eV to cover outdoor and indoor photovoltaic applications. A total of 27 Sn2M(III)Ch2X3 materials were studied, including Sb, Bi, and In for the M(III)-site, S, Se, and Te for the Ch-site, and Cl, Br, and I for the X-site. We identified 12 materials with a direct band gap that meet our requirements, namely, Sn2InS2Br3, Sn2InS2I3, Sn2InSe2Cl3, Sn2InSe2Br3, Sn2InTe2Br3, Sn2InTe2Cl3, Sn2SbS2I3, Sn2SbSe2Cl3, Sn2SbSe2I3, Sn2SbTe2Cl3, Sn2BiS2I3, and Sn2BiTe2Cl3. A database scan reveals that 9 of 12 are new compositions. For all 27 materials, P21/c is the thermodynamically preferred structure, followed by Cmc21. In Cmcm and Cmc21, mainly direct gaps occur, whereas indirect gaps occur in P21/c. To open up the possibility of band gap tuning in the future, we identified 12 promising Sn2M(III)1–aM(III)′aCh2–bCh′bX3–cX′c alloys, which fulfill our requirements, and an additional 69 materials by combining direct and indirect band gap compounds

Protective Coating Interfaces for Perovskite Solar Cell Materials: A First-Principles Study

The protection of halide perovskites is important for the performance and stability of emergent perovskite-based optoelectronic technologies. In this work, we investigate the potential inorganic protective coating materials ZnO, SrZrO3, and ZrO2 for the CsPbI3 perovskite. The optimal interface registries are identified with Bayesian optimization. We then use semilocal density functional theory (DFT) to determine the atomic structure at the interfaces of each coating material with the clean CsI-terminated surface and three reconstructed surface models with added PbI2 and CsI complexes. For the final structures, we explore the level alignment at the interface with hybrid DFT calculations. Our analysis of the level alignment at the coating–substrate interfaces reveals no detrimental mid-gap states but rather substrate-dependent valence and conduction band offsets. While ZnO and SrZrO3 act as insulators on CsPbI3, ZrO2 might be suitable as an electron transport layer with the right interface engineering

Additional file 14 of The transcription factor LaMYC4 from lavender regulates volatile Terpenoid biosynthesis

Additional file 14: Table S5. Predicted functions of the LaMYC4 with the function of their homologs verified in Arabidopsis by phylogenetic analysis

Additional file 15 of The transcription factor LaMYC4 from lavender regulates volatile Terpenoid biosynthesis

Additional file 15: Table S6. Primers used in this study

Additional file 3 of The transcription factor LaMYC4 from lavender regulates volatile Terpenoid biosynthesis

Additional file 3: Figure S3. Evolutionary tree analysis (circle tree) and subfamily classifications of bHLHs proteins in LaMYC4 and Arabidopsis thaliana. The evolutionary tree was constructed using the Neighbour-Joining method with 1000 bootstrap replication

Additional file 12 of The transcription factor LaMYC4 from lavender regulates volatile Terpenoid biosynthesis

Additional file 12: Table S3. Promoter sequence of LaMYC4 and Prediction element

Additional file 11 of The transcription factor LaMYC4 from lavender regulates volatile Terpenoid biosynthesis

Additional file 11: Table S2. Sequences of LaMYC4 and 22 MYCs from different plants

Additional file 2 of The transcription factor LaMYC4 from lavender regulates volatile Terpenoid biosynthesis

Additional file 2: Figure S2. Multiple alignment of nucleotide and amino acid. (a) nucleotide sequence. (b) amino acid sequence

Additional file 1 of The transcription factor LaMYC4 from lavender regulates volatile Terpenoid biosynthesis

Additional file 1: Figure S1. Contents of volatiles from the lavender with 8 mM MeJA. (a) the contents of β-myrcene, β-cis-ocimene and caryophyllene in lavender sepal. (b) the contents of β-myrcene, β-cis-ocimene and caryophyllene in lavender leaf. Values shown are mean ± SD of three replicates. All data are given as the means ± SD (n = 3), *p < 0.05; **p < 0.01; ***p < 0.001; Student’s t test