Negative thermal expansion: Mechanisms and materials

Liang, Erjun; Sun, Qiang; Yuan, Huanli; Wang, Jiaqi; Zeng, Gaojie; Gao, Qilong

doi:10.1007/s11467-021-1070-0

Cited by 113 publications

(65 citation statements)

References 297 publications

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“…Exploring and designing new NTE materials is an important and challenging topic for the development of the field of NTE. Researchers have been continually reviewing and summarizing obtained results to look to the future of NTE [17][18][19][20][21][22][23]. It is known that the NTE behavior in open-framework materials is related to the low-frequency phonons, while the NTE behavior in functional materials with magnetic or electronic transitions comes from the electronic structure, but it is still difficult for us to find new NTE materials.…”

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confidence: 99%

The role of average atomic volume in predicting negative thermal expansion: The case of REFe(CN)6

et al. 2021

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confidence: 99%

The role of average atomic volume in predicting negative thermal expansion: The case of REFe(CN)6

et al. 2021

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“…To shed more light on the NTE behavior of Sc 2 (MoO 4 ) 3 :Yb/Er phosphors, a rigid unit mode model is illustrated for RE 2 Mo 3 O 12 (Fig. 2e ) 16 , 26 . With the temperature from 420 to 620 K, the distortion of the REO 6 octahedron and twist of the RE-O-Mo ratio in the distance of RE-Mo along a and c axes decreased by 0.13% and 0.15%, while the ratio in the distance of RE-Mo along b axis increased by 0.02% (Fig.…”

Section: Resultsmentioning

confidence: 99%

“…Meanwhile, such a three-dimensional compression may also promote the dissipation of the excitation energy in all directions of crystal sublattice to the lattice/surface defects, which deteriorates the luminescent emission of RE 3+ ions. At present, only a few NTE host materials are demonstrated to be suitable for RE 3+ doping and their luminescence performance is usually too poor to fulfill their practical applications 12 – 16 . As such, more and more works have been devoted to the exploration of novel inorganic materials with thermo-enhanced luminescence properties (Fig.…”

Section: Introductionmentioning

confidence: 99%

Thermally boosted upconversion and downshifting luminescence in Sc2(MoO4)3:Yb/Er with two-dimensional negative thermal expansion

et al. 2022

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Rare earth (RE3+)-doped phosphors generally suffer from thermal quenching, in which their photoluminescence (PL) intensities decrease at high temperatures. Herein, we report a class of unique two-dimensional negative-thermal-expansion phosphor of Sc2(MoO4)3:Yb/Er. By virtue of the reduced distances between sensitizers and emitters as well as confined energy migration with increasing the temperature, a 45-fold enhancement of green upconversion (UC) luminescence and a 450-fold enhancement of near-infrared downshifting (DS) luminescence of Er3+ are achieved upon raising the temperature from 298 to 773 K. The thermally boosted UC and DS luminescence mechanism is systematically investigated through in situ temperature-dependent Raman spectroscopy, synchrotron X-ray diffraction and PL dynamics. Moreover, the luminescence lifetime of 4I13/2 of Er3+ in Sc2(MoO4)3:Yb/Er displays a strong temperature dependence, enabling luminescence thermometry with the highest relative sensitivity of 12.3%/K at 298 K and low temperature uncertainty of 0.11 K at 623 K. These findings may gain a vital insight into the design of negative-thermal-expansion RE3+-doped phosphors for versatile applications.

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“…It should be pointed out that the acoustic modes play an important role in the NTE of the system. A more detailed discussion about the role of acoustic modes in NTE of materials can be found in the recent review of Liang et al (2021).…”

Section: Analysis Of Phonon Vibration Mode Based On Lattice Dynamicsmentioning

confidence: 99%

“…The first is mainly contributed by some low-frequency phonons. This type of mechanism mainly occurs in compounds with framework structures (Gao et al, 2017;Liang et al, 2021), such as oxides (Khosrovani et al, 1997;Wei et al, 2020), fluorides (Greve et al, 2010), MOFs (Wei et al, 2013;Liu et al, 2018), and cyanide/Prussian blue analogs (Goodwin and Kepert, 2005;Gao et al, 2020a). The electronic origin NTE is mainly caused by the temperature dependence of charge transfer (Azuma et al, 2011), magnetic orders, and ferroelectric effects (Pan et al, 2019), such as in perovskite manganese nitride (Takenaka et al, 2008;Sun et al, 2010) and some alloys (Song et al, 2020).…”

Section: Introductionmentioning

confidence: 99%

Theoretical Study of Abnormal Thermal Expansion of CuSCN and Effect on Electronic Structure

et al. 2021

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CuSCN, as a new type of inorganic hole-transporting semiconductor with a wide bandgap (>3.4 eV), is attracting much attention in the fabrication of perovskite solar cells. In this article, by using first-principles density functional theory (DFT) and the quasi-harmonic approximation (QHA) approach, we have studied lattice dynamics and abnormal thermal expansion of the system, including α- and β-CuSCN phases. The influence of the abnormal thermal expansion of the lattice on the electronic structure, especially on the bandgap of the system, was explored and discussed. We found that due to the shearing modes and the three acoustic modes along the direction of the c-axis, the α- and β-CuSCN show a negative thermal expansion (NTE) in the direction of the c-axis. The torsion modes of the Cu–N–C–S atomic chains in the α-CuSCN may lead to an NTE in the directions of the a, b-axes of the α-phase. As a result, our theoretical results demonstrated that the α-CuSCN exhibits an anisotropic bulk NTE. While the β-CuSCN displays a strong uniaxial negative thermal expansion in the direction of the c-axis, in the directions of the a, b-axes, it exhibits positive thermal expansion. Our DFT calculations also predicted that the α-CuSCN has a direct bandgap, which increases slightly with increasing temperature. However, the β-CuSCN has an indirect bandgap at low temperature, which converts to a direct bandgap near the temperature of 375 K due to the strong positive expansion in the ab plane of the phase. Our work revealed the mechanisms of the abnormal thermal expansion of the two phases and a strong coupling between the anisotropic thermal expansion and the electronic structures of the system.

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Negative thermal expansion: Mechanisms and materials

Cited by 113 publications

References 297 publications

The role of average atomic volume in predicting negative thermal expansion: The case of REFe(CN)6

The role of average atomic volume in predicting negative thermal expansion: The case of REFe(CN)6

Thermally boosted upconversion and downshifting luminescence in Sc2(MoO4)3:Yb/Er with two-dimensional negative thermal expansion

Theoretical Study of Abnormal Thermal Expansion of CuSCN and Effect on Electronic Structure

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