Electronic and Vibrational Properties of LiBO2 Crystals

Basalaev, Yu. M.; Boldyreva, E. S.; Duginova, E. B.

doi:10.1007/s11182-019-01611-4

Cited by 9 publications

(5 citation statements)

References 14 publications

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“…Figures 3 and 4 show the total and partial densities of the N(E) states of the crystals LiInTe 2 and LiTlTe 2 . In general, the contributions of the states of individual atoms that make up both crystals give a typical summary picture for the complete crystalline N(E) valence band of similar tetragonal compounds with the structure of chalcopyrite [14]. The observed main differences in the graphs of N(E) are obviously determined by the different contributions of Tl and In atoms.…”

Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

“…The crystal LiTlTe 2 is hypothetical, as, for example, its isostructural analoguescompounds MgSiN 2 , MgGeN 2 [13] and LiMS 2 (M = B, Al, Ga, In) [14], which we studied earlier in the framework of density functional theory. As the calculations of [13,14] have shown, the application of the program codes CRYSTAL [15] and Quantum Espresso [16] to the study of the zone structure and dynamics of the lattice of compounds of complex composition, including hypothetical compounds with a chalcopyrite lattice, is a justified and quite effective method of studies. It is safe to say that the method of calculating the electronic and vibrational properties of hypothetical compounds with chalcopyrite structure is well-established and allows for theoretical studies of any isostructural analogues, providing the necessary reliability of the information obtained.…”

Section: Introductionmentioning

confidence: 99%

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Ab initio study of electronic, vibrational and elastic properties of LiInTe-=SUB=-2-=/SUB=- and LiTlTe-=SUB=-2-=/SUB=- crystals

Yu.M.

Duginova²,

Basalaeva

2023

Semiconductors

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Using the sublattice method and density functional theory, the electronic structure of a LiTlTe2 crystal with the chalcopyrite structure was studied for the first time and the equilibrium parameters of the crystal lattice a=6.7526 Angstrem, c=13.3037 Angstrem, u(Te)=0.2423 were calculated. It has been established that the valence bands of the LiTlTe2 crystal and its closest analogue LiInTe2 actually coincide in topology, and the LiTlTe2 crystal is a direct-gap semiconductor with a band gap of 0.63 eV and a crystal splitting of 0.04 eV. The partial contributions of the density of states are analyzed and the features of the formation of the valence and conduction bands of LiInTe2 and LiTlTe2 crystals due to the contributions of their sublattices are revealed: the structure of the valence bands of both crystals is completely determined by the interaction in the cationic tetrahedra of InTe4 and TlTe4. The vibrational modes and elastic constants are calculated, confirming the stability and mechanical stability of the LiTlTe2 crystal Keywords: LiInTe2, LiTlTe2, chalcopyrite, electronic structure, sublattice.

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Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Ab initio study of electronic, vibrational and elastic properties of LiInTe-=SUB=-2-=/SUB=- and LiTlTe-=SUB=-2-=/SUB=- crystals

Yu.M.

Duginova²,

Basalaeva

2023

Semiconductors

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“…The Young's modulus of NCM811, α-LiBO 2 , and γ-LiBO 2 is shown in Table S2 according to other researchers' study with values of about 220, 51, and 312 GPa, respectively. 44,45 Compared with α-LiBO 2 , the Young's modulus of γ-LiBO 2 is about 6 times higher, even higher than that of NCM811. It can be concluded that the coated LiBO 2 particles are possibly mainly α-LiBO 2 with a low Young's modulus, which can effectively reduce the surface stiffness of the cathode to a great degree.…”

Section: Successful Synthesis Of Libo 2 -Coated Ncm Bymentioning

confidence: 99%

“…The theoretical calculation of αand γ-phase LiBO 2 crystals was reported with wide-gap dielectric band gaps Eg(α) = 7.6 eV and Eg(γ) = 10.4 eV, much wider than the Eg of a delithiated NCM811 (less than 2.0 eV). 44,45 Comparing the discharge capacity between NCM and LiBO 2 -coated NCM at different current densities in Figure 6a, both NCM and LiBO 2coated NCM exhibit lower specific capacity along with increased current density. Nevertheless, different from the quick capacity decline for NCM, the capacity variation of LiBO 2 -coated NCM is not that much, which implies that the LiBO 2 coating modification on the cathode can effectively improve the rate capability of the NCM/Li half coin cell.…”

Section: Successful Synthesis Of Libo 2 -Coated Ncm Bymentioning

confidence: 99%

Sol/Antisolvent Coating for High Initial Coulombic Efficiency and Ultra-stable Mechanical Integrity of Ni-Rich Cathode Materials

Zhang

Xiong

Chang

et al. 2022

ACS Appl. Mater. Interfaces

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The Ni-rich cathode holds great promise for high energy density lithium-ion batteries because of its high capacity and operating voltage. However, crucial problems such as cation disorder, structural degradation, side reactions, and microcracks become serious with increasing nickel content. Herein, a novel and facile sol/antisolvent coating modification of Ni-rich layered oxide LiNi 0.85 Co 0.1 Mn 0.05 O 2 (NCM) is developed where we use ethanol to disperse the nanosized LiBO 2 to form the sol and adopt tetrahydrofuran (THF) as antisolvent to prepare the cluster of nanoparticles to be coated on the surface of NCM. The coating thickness can be tuned through the THF addition amount. The LiBO 2 nanorod deposition is formed as well over the crack of the NCM cathode, likely acting as a patch to repair the original defect of the intrinsic crack. The uniform LiBO 2 nanospherical particle coating together with LiBO 2 nanorod wrapping provides a double protection against electrolytes. Compared with the raw material, LiBO 2 -coated LiNi 0.85 Co 0.1 Mn 0.05 O 2 (LiBO 2 -coated NCM) exhibits a high initial Coulombic efficiency of 90.3% at 0.2 C between 2.8 and 4.3 V vs Li + /Li, a superior rate capability, enhanced fast charge property at 3 C, and restricted microcrack formation. This simple in-site modification and repairing technology guarantees a good mechanical integrity of the polycrystalline Ni-rich cathode.

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Amorphous Dual‐Layer Coating: Enabling High Li‐Ion Conductivity of Non‐Sintered Garnet‐Type Solid Electrolyte

Gao

Sun

Zhang

et al. 2021

Adv Funct Materials

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Garnet‐type oxide Li6.4La3Zr1.4Ta0.6O12 (LLZTO) has attracted considerable attention as a highly promising solid state electrolyte. However, its high ionic conductivity is achievable only after high temperature sintering (≈1200 °C) to form dense pellets but with detrimental brittleness and poor contact with electrodes. Herein, a novel strategy to achieve high Li+ ion conductivity of LLZTO without sintering is demonstrated. This is realized by ball milling LLZTO together with LiBH4, which results in a LLZTO composite with unique amorphous dual coating: LiBO2 as the inner layer and LiBH4 as the outer layer. After cold pressing the LLZTO composite powders under 300 MPa to form electrolyte pellets, a high Li+ ion conductivity of 8.02 × 10–5 S cm–1 is obtained at 30 °C, which is four orders of magnitude higher than that of the non‐sintered pristine LLZTO pellets (4.17 × 10–9 S cm–1). The composite electrolyte displays an ultrahigh Li+ transference number of 0.9999 and enables symmetric Li–Li cells to be cycled for 1000 h at 60 °C and 300 h at 30 °C. The significant improvements are attributed to the continuous ionic conductive network among LLZTO particles facilitated by LiBH4 that is chemically compatible and electrochemically stable with Li metal electrode.

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Electronic and Vibrational Properties of LiBO2 Crystals

Cited by 9 publications

References 14 publications

Ab initio study of electronic, vibrational and elastic properties of LiInTe-=SUB=-2-=/SUB=- and LiTlTe-=SUB=-2-=/SUB=- crystals

Ab initio study of electronic, vibrational and elastic properties of LiInTe-=SUB=-2-=/SUB=- and LiTlTe-=SUB=-2-=/SUB=- crystals

Sol/Antisolvent Coating for High Initial Coulombic Efficiency and Ultra-stable Mechanical Integrity of Ni-Rich Cathode Materials

Amorphous Dual‐Layer Coating: Enabling High Li‐Ion Conductivity of Non‐Sintered Garnet‐Type Solid Electrolyte

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