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

Photoelectrocatalytic reduction of nitrobenzene on Bi-doped CuGaS2 films.

An intermediate band in the band gap of semiconductors is fundamental to the development of the intermediate band solar cells, but it is usually produced artificially, which imposes technical challenges on the experimental realization. Here we found that there are natural intermediate bands in the band gaps of the I2-II-IV-VI4 quaternary chalcogenide semiconductors such as Cu2ZnSnS4 and Ag2ZnSnSe4, which had been proposed as promising light-absorber semiconductors in thin film solar cells. By first-principles calculations, we found the lowest conduction band of these I2-II-IV-VI4 semiconductors in the kesterite structure is isolated (a lone band, resulting from the energy separation between Sn 5s and 5p states), which can be viewed as a natural intermediate band. The gap between the intermediate band and higher-energy conduction band can be increased through changing the crystal structure from the zincblende-derived kesterite structure to the wurtzite-derived wurtzite-kesterite structure. In contrast, the intermediate-conduction band gap shrinks when the component element Sn is replaced by Ge (Cu2ZnGeS4), and the gap even disappears (intermediate band disappear) when Sn is replaced by Si (Cu2ZnSiS4). Through tuning the intermediate-conduction and intermediate-valence band gaps, we show that the wurtzite-kesterite structured Ag2ZnSnSe4 may be a potential light-absorber semiconductor in intermediate band solar cells.

/pdf/natural-intermediate-band-in-i-2-ii-iv-vi-4-quaternary-2hb2tfpgac.pdf

Natural Intermediate Band in I 2 -II-IV-VI 4 Quaternary Chalcogenide Semiconductors

Earlier studies of chalcopyrites as the absorber for intermediate band solar cells (IBSCs) mainly focused on Cu-based compounds, whose intermediate band is usually empty due to its intrinsic p-type conductivity. This is not beneficial to the two sub-bandgap absorptions. In this paper, we demonstrate that the intermediate bands in group IV (Si, Ge, and Sn) doped AgAlTe2 are delocalized and mainly contributed by the anti-bonding state of group-IV elements s state and Te-p state. Overall, we suggest that Sn-doped AgAlTe2 should be a promising absorber candidate for IBSCs based on the theoretical efficiency and defect stability.

/pdf/group-iv-si-ge-and-sn-doped-agalte2-for-intermediate-band-e6ouockr5d.pdf

Group-IV (Si, Ge, and Sn)-doped AgAlTe2 for intermediate band solar cell from first-principles study

Intermediate band solar cells(IBSCs) have attracted much attention owing to the ideal three-photon absorption by one absorber. Here, we have investigated Sb-doped Cu2ZnSnS4(CZTS), Cu2ZnGeS4(CZGS), Ag2ZnSnS4(AZTS) and Ag2ZnGeS4(AZGS) as the absorber for IBSCs by first-principles calculation. After doping Sb at Sn or Ge site, an isolated and half-filled intermediate band has been inserted in the main band gaps of all of the four Kesterite compounds, which mainly consists of Sb-s and S-p states. The absorption coefficients of the doped samples are greatly enhanced in visible light region and can cover the solar radiation spectrum effectively owing to the three-photon absorption with the help of intermediate band. Based on the calculation on defect formation energy, we have found the suitable chemical potential condition and gotten the minimums of defect formation energies for Sb doping at Sn or Ge site. Finally, Sb-doped AZTS as the promising absorber candidate for IBSCs has been proposed.

Inserting an intermediate band in Cu- and Ag-based Kesterite compounds by Sb doping: A first-principles study

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

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

Transition metals doped CuAlSe2 for promising intermediate band materials