Low ionization potentials of Na<sub>4</sub>OCN superalkali molecules

Świerszcz, Iwona; Anusiewicz, Iwona

doi:10.1080/00268976.2011.587462

Cited by 4 publications

(2 citation statements)

References 45 publications

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“…4 Superalkalis, a class of superatoms, possess excellent reducibility and can form very stable cations. [5][6][7][8][9][10] Paduani and Rappe 11 introduced Li3O and Li3S superalkalis into CsPbI3 perovskite with a cubic crystal structure. Their calculated results showed that (Li3O)PbI3 and (Li3S)PbI3 perovskites have band gaps (Eg) of 0.36 and 0.41 eV, respectively.…”

Section: Introductionmentioning

confidence: 99%

Bimetallic superalkali substitution in the CsPbBr3 perovskite: Pseudocubic phases and tunable bandgap

Sikorska

Gaston

2021

The Journal of Chemical Physics

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Perovskites attract attention as efficient light absorbers for solar cells due to their high-power conversion efficiency (up to 24%). The high photoelectric conversion efficiency is greatly affected by a suitable band structure. Cation substitution can be an effective approach to tune the electronic band structure of lead halide perovskites. In this work, superalkali cations were introduced to replace the Cs+ cation in the CsPbBr3 material. The bimetallic superalkalis (LiMg, NaMg, LiCa, and NaCa) were inserted since they are structurally simple systems and have a strong tendency to lose one electron to achieve a closed-shell cation. The cation substitution in the lead halide perovskite leads to changes in the shape of both valence and conduction bands compared to CsPbBr3. Introducing superalkali cations produces extra electronic states close to the Fermi level, which arise from the formation of alkali earth metal states at the top of the valence band. Our first-principles computations reveal that bimetallic superalkali substitution decreases the bandgap of the perovskite. The bandgaps of MgLi–PbBr3 (1.35 eV) and MgNa–PbBr3 (1.06 eV) are lower than the bandgap of CsPbBr3 (2.48 eV) and within the optimal bandgap (i.e., 1.1–1.4 eV) for single-junction solar cells. Thus, the MgLi–PbBr3 and MgNa–PbBr3 inorganic perovskites are promising candidates for high-efficiency solar cells.

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Section: Introductionmentioning

confidence: 99%

Bimetallic superalkali substitution in the CsPbBr3 perovskite: Pseudocubic phases and tunable bandgap

Sikorska

Gaston

2021

The Journal of Chemical Physics

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“…Moreover, a recent study proved that neither HLC or SC is observed for the superalkali Na 4 OCN, in which the unpaired valence electron density is split into two pairs of alkali metal atoms. 31 As can be seen from Fig. 1, the unpaired valence electron density of C 3 O 3 Li 3 is split into three parts and localized around three terminal ligand alkali atoms, making the metallic and ionic parts segregated.…”

Section: Dalton Transactions Papermentioning

confidence: 98%

Superalkali character of alkali-monocyclic (pseudo)oxocarbon clusters

Tong

et al. 2013

Dalton Trans.

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A series of polynuclear superalkali cations C3X3Li3(+), C3(NCN)3Li3(+), C3X(NCN)2Li3(+), C3[C(CN)2]3Li3(+), C3(NCN)[C(CN)2]2Li3(+), C3X[C(CN)2]2Li3(+) (X = O, S, Se) and their corresponding neutral species were investigated by using the density functional theory. Except for C3Se3Li3, the ionization potentials for the studied neutral species are in the range of 2.52-3.75 eV, which are lower than the ionization potential of Cs atom (3.89 eV). For C3Se3Li3, although it has larger IP value of 4.51 eV than 3.89 eV of Cs, it is still less than IP = 5.39 eV of Li atom. Hence, they can be classified as superalkalies. In addition, the calculated results also indicated that besides the hyperlithiated configuration and segregated configuration, the excess electron may fully delocalize over various atoms (both center and ligands) in superalkalies. The present investigation gives hints to scientists that the search to a superatom can be extended by using more complicated cyclic (pseudo)oxocarbons as the central core of polynuclear superalkalies.

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Recent Progress on the Design, Characterization, and Application of Superalkalis

Sun

2019

Chemistry A European J

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Superalkalis are clusters or molecules featuring lower ionization energies (IEs) than that of cesium atoms, and thus exhibit excellent reducing properties. Such special species have great potential to be used in the synthesis of unusual charge‐transfer salts and cluster‐assembled nanomaterials with tailored properties, in the reduction of carbon dioxide, or as hydrogen storage materials and noble‐gas‐trapping agents, etc. In this regard, ongoing efforts have been devoted to designing and characterizing superalkalis of new types. The recent progress on the study of superalkalis in terms of theoretical design, characterization, and potential application is summarized in this minireview. We hope this review will not only provide a broad overview of this research field, but also highlight the prospect of further extending the experimental synthesis and practical application of superalkalis.

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Low ionization potentials of Na₄OCN superalkali molecules

Cited by 4 publications

References 45 publications

Bimetallic superalkali substitution in the CsPbBr3 perovskite: Pseudocubic phases and tunable bandgap

Bimetallic superalkali substitution in the CsPbBr3 perovskite: Pseudocubic phases and tunable bandgap

Superalkali character of alkali-monocyclic (pseudo)oxocarbon clusters

Recent Progress on the Design, Characterization, and Application of Superalkalis

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Low ionization potentials of Na4OCN superalkali molecules

Cited by 4 publications

References 45 publications

Bimetallic superalkali substitution in the CsPbBr3 perovskite: Pseudocubic phases and tunable bandgap

Bimetallic superalkali substitution in the CsPbBr3 perovskite: Pseudocubic phases and tunable bandgap

Superalkali character of alkali-monocyclic (pseudo)oxocarbon clusters

Recent Progress on the Design, Characterization, and Application of Superalkalis

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Low ionization potentials of Na₄OCN superalkali molecules