This review captures the synthesis, assembly, properties, and applications of copper chalcogenide NCs, which have achieved significant research interest in the last decade due to their compositional and structural versatility. The outstanding functional properties of these materials stems from the relationship between their band structure and defect concentration, including charge carrier concentration and electronic conductivity character, which consequently affects their optoelectronic, optical, and plasmonic properties. This, combined with several metastable crystal phases and stoichiometries and the low energy of formation of defects, makes the reproducible synthesis of these materials, with tunable parameters, remarkable. Further to this, the review captures the progress of the hierarchical assembly of these NCs, which bridges the link between their discrete and collective properties. Their ubiquitous application set has cross-cut energy conversion (photovoltaics, photocatalysis, thermoelectrics), en...

Compound Copper Chalcogenide Nanocrystals

https://pure.mpg.de/pubman/item/item_3314332_3/component/file_3324953/1-s2.0-S0370157320300363-main.pdf

A perspective on conventional high-temperature superconductors at high pressure: Methods and materials

The effect of adding high pressure as a control parameter in solids, liquids, and gases expands opportunities to observe unexpected novel phenomena and understand matter in extreme environments. This review on high pressure science highlights subjects ranging from quantum criticality to Earth science. State-of-the-art experimental methods at megabar pressures are also discussed. The proliferation of pressure-induced phases illustrate promising new directions for this field of research.

https://link.aps.org/accepted/10.1103/RevModPhys.90.015007

Solids, liquids, and gases under high pressure

Hydrogen atoms can provide high phonon frequencies and strong electron-phonon coupling in hydrogen-rich materials, which are believed to be potential high-temperature superconductors at lower pressure than metallic hydrogen. Especially, recently both of theoretical and experimental reports on sulfur hydrides under pressure exhibiting superconductivity at temperatures as high as 200 K have further stimulated an intense search for room-temperature superconductors in hydrides. This review focuses on crystal structures, stabilities, pressure-induced transformations, metallization, and superconductivity of hydrogen-rich materials at high pressures.

/pdf/structure-and-superconductivity-of-hydrides-at-high-17vcrhbgoj.pdf

Structure and superconductivity of hydrides at high pressures

Density functional theory calculations and crystal structure predictions using the particle swarm optimization method have been combined to determine stable hydrides of lead under pressure. In contrast to other group-IVa hydrides, the stoichiometry ${\mathrm{PbH}}_{6}$ is the first hydride to become stable, at just under 1 Mbar. For two previously studied stoichiometries, ${\mathrm{PbH}}_{4}$ and ${\mathrm{PbH}}_{8}$, energetically more favorable phases were identified to become stable around 2 Mbar. In all structures, the hydrogenic sublattices comprise negatively charged ${{\mathrm{H}}_{2}}^{\ensuremath{\delta}\ensuremath{-}}$ molecules. Competitive ${\mathrm{PbH}}_{4}$ and ${\mathrm{PbH}}_{6}$ structures are layered. ${\mathrm{PbH}}_{6}$ features ${\mathrm{H}}_{2}$ molecules intercalated between hcp Pb layers, the stable phase of dense pure lead, thus offering a potentially straightforward route towards synthesis. In ${\mathrm{PbH}}_{8}$, the Pb lattice adapts a $\ensuremath{\beta}$-Sn structure, and hydrogen atoms form quasi-one-dimensional-chains. All structures were found to be metallic and to feature superconductivity in their respective stability range, with moderately high ${T}_{c}$ in the range 60--100 K for ${\mathrm{PbH}}_{4}$ and ${\mathrm{PbH}}_{6}$ and 161--178 K for ${\mathrm{PbH}}_{8}$.

/pdf/phase-stability-and-superconductivity-of-lead-hydrides-at-5cnaneig0i.pdf

Phase stability and superconductivity of lead hydrides at high pressure

Introducing an isolated intermediate band (IB) into a wide band gap semiconductor can potentially improve the optical absorption of the material beyond the Shockley–Queisser limitation for solar cells. Here, we present a systematic study of the thermodynamic stability, electronic structures and optical properties of transition metals (M = Ti, V and Fe) doped CuAlSe2 for potential IB thin film solar cells, by adopting the first-principles calculation based on the hybrid functional method. We found from chemical potential analysis that for all dopants considered, the stable doped phase only exists when the Al atom is substituted. More importantly, with this substitution, the IB feature is determined by 3d electronic nature of M 3+ ion, and the electronic configuration of 3d1 can drive a optimum IB that possesses half-filled character and suitable subbandgap from valence band or conduction band. We further show that Ti-doped CuAlSe2 is the more promising candidate for IB materials since the resulted IB in it is half filled and extra absorption peaks occurs in the optical spectrum accompanied with a largely enhanced light absorption intensity. The result offers a understanding for IB induced by transition metals into CuAlSe2 and is significant to fabricate the related IB materials.

https://iopscience.iop.org/article/10.1088/2053-1591/3/4/045905/pdf

Transition metals doped CuAlSe2 for promising intermediate band materials

High pressure structure, stability, metallization and superconductivity of PbH4(H2)2, a H2-containing compound combining one of the heaviest elements with the lightest element, are investigated by the first-principles calculations. The metallic character is found over the whole studied pressure range, although PbH4(H2)2 is metastable and easily decompose at low pressure. The decomposition pressure point of 133 GPa is predicted above which PbH4(H2)2 is stable both thermodynamically and dynamically with the C2/m symmetry. Interestedly, all hydrogen atoms pairwise couple into H2 quasi-molecules and remain this style up to 400 GPa in the C2/m structure. At high-pressure, PbH4(H2)2 tends to form the Pb-H2 alloy. The superconductivity of Tc firstly rising and then falling is observed in the C2/m PbH4(H2)2. The maximum of Tc is about 107 K at 230 GPa. The softening of intermediate-frequency phonon induced by more inserted H2 molecules is the main origin of the high Tc. The results obtained represent a significant step toward the understanding of the high pressure behavior of metallic hydrogen and hydrogen-rich materials, which is helpful for obtaining the higher Tc.

/pdf/pressure-induced-superconductivity-in-h2-containing-hydride-42y0a3o495.pdf

Pressure-induced superconductivity in H2-containing hydride PbH4(H2)2.

Introducing an isolated intermediate band (IB) into a wide band gap semiconductor can potentially improve the optical absorption of the material beyond the Shockley-Queisser limitation for solar cells. Here, we present a systematic study of the thermodynamic stability, electronic structures, and optical properties of transition metals (M = Ti, V, and Fe) doped CuAlSe2 for potential IB thin film solar cells, by adopting the first-principles calculation based on the hybrid functional method. We found from chemical potential analysis that for all dopants considered, the stable doped phase only exits when the Al atom is substituted. More importantly, with this substitution, the IB feature is determined by $3d$ electronic nature of M^{3+} ion, and the electronic configuration of 3d^1 can drive a optimum IB that possesses half-filled character and suitable subbandgap from valence band or conduction band. We further show that Ti-doped CuAlSe2 is the more promising candidate for IB materials since the resulted IB in it is half filled and extra absorption peaks occurs in the optical spectrum accompanied with a largely enhanced light absorption intensity. The result offers a understanding for IB induced by transition metals into CuAlSe2 and is significant to fabricate the related IB materials.

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Transition metals doped CuAlSe2 for promising intermediate band materials

Pressure-induced superconductivity in H2-containing hydride PbH4(H2)2.

Transition metals doped CuAlSe2 for promising intermediate band materials