Non-monotonic pressure dependence of band gap in SnTe

Li, Wei; He, Qinyu; Chen, Junfang; Zhang, Pan; Wang, Teng

doi:10.1016/j.cplett.2014.10.050

Cited by 10 publications

(2 citation statements)

References 39 publications

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“…Thus, w-InSb and SnTe are direct bandgap semiconductors, while CdTe 2 exhibits an indirect bandgap character. The calculated bandgaps of 0.19, 0.09, and 0.94 eV using the HSE + SOC method agree well with previous works, − as shown in Table , further confirming the validity of our approach. In comparison to w-InSb and SnTe, CdTe 2 possesses a wider bandgap, which makes it a suitable candidate for thermoelectric applications across a wide temperature range.…”

Section: Resultssupporting

confidence: 89%

Remarkably Weakened Atomic Bonds from Dimeric Antibonding Hybridization and Enhanced Thermoelectric Performance of CdTe₂

Zhang,

Xia,

Gao

et al. 2023

ACS Appl. Energy Mater.

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Interatomic antibonding states are commonly linked to a reduced bonding strength and lattice anharmonicity, both of which play a crucial role in determining the heat transport properties of crystalline solids. However, there is still a need for a comprehensive understanding of their specific relevance in order to design materials with significant control over lattice thermal conductivity (κ L ). Herein, the nature of the antibonding state and its influence on the chemical bonds and anharmonicity in three types of w-InSb (w-InAs), SnTe (SnSe), and CdTe 2 (CdSe 2 ) compounds are studied. We show that in comparison to the strong bonding states observed in w-InSb, occupied Sn−Te antibonding states in SnTe originate from the Sn-5s and Te-5p electrons. This bonding behavior results in enhanced lattice anharmonicity, which is characterized by a large Gruneisen parameter. Furthermore, the antibonding states in CdTe 2 , caused by the presence of Te 2 dimers, significantly weaken the heat transport-dominant Cd−Te bonds. As a consequence, this leads to larger bond lengths, smaller interatomic force constants, and lower Debye temperatures, contributing to a large suppression of κ L . Moreover, by combining the reasonably high power factor of CdTe 2 that arises from its multivalley band characteristics, we find remarkably high ZTs of 2.5 and 2.4 at 500 K for p-type and n-type CdTe 2 , respectively. Overall, this work enhances our understanding of the relationship between antibonding states, chemical bonds, and lattice thermal conductivity, and also establishes a simplified descriptor for searching high-performance thermoelectric materials.

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Section: Resultssupporting

confidence: 89%

Remarkably Weakened Atomic Bonds from Dimeric Antibonding Hybridization and Enhanced Thermoelectric Performance of CdTe₂

Zhang,

Xia,

Gao

et al. 2023

ACS Appl. Energy Mater.

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“…According to ref. , p‐doping is generally more efficient than n‐doping to enhance the thermoelectric performance of SnTe. Under hydrostatic pressure the band gap shows a minimum at 1.5 GPa and ZT a maximum at 1 GPa (with a value of 1.5 for a hole concentration of

1 \times 10^{19} {cm}^{- 3}

, for example, as compared to 0.2 at 0 GPa).…”

Section: Te Compoundsmentioning

confidence: 99%

Thermoelectric Materials Under Pressure

Alsaleh

Shoko

Arsalan

et al. 2018

Physica Rapid Research Ltrs

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Recent advances in high-pressure technology provide access both to novel materials and to exotic properties of known materials, thus opening exciting opportunities for fundamental as well as applied research. This review summarizes for various classes of materials the existing knowledge on the thermoelectric behavior under hydrostatic pressure to identify promising directions for future developments.

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Effect of Substituted Ca on the Thermoelectric and Optoelectronic Properties of NaRh2O4 Under Pressure

Aliabad

Hosseini

2017

Journal of Elec Materi

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Non-monotonic pressure dependence of band gap in SnTe

Cited by 10 publications

References 39 publications

Remarkably Weakened Atomic Bonds from Dimeric Antibonding Hybridization and Enhanced Thermoelectric Performance of CdTe₂

Remarkably Weakened Atomic Bonds from Dimeric Antibonding Hybridization and Enhanced Thermoelectric Performance of CdTe₂

Thermoelectric Materials Under Pressure

Effect of Substituted Ca on the Thermoelectric and Optoelectronic Properties of NaRh2O4 Under Pressure

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Non-monotonic pressure dependence of band gap in SnTe

Cited by 10 publications

References 39 publications

Remarkably Weakened Atomic Bonds from Dimeric Antibonding Hybridization and Enhanced Thermoelectric Performance of CdTe2

Remarkably Weakened Atomic Bonds from Dimeric Antibonding Hybridization and Enhanced Thermoelectric Performance of CdTe2

Thermoelectric Materials Under Pressure

Effect of Substituted Ca on the Thermoelectric and Optoelectronic Properties of NaRh2O4 Under Pressure

Contact Info

Product

Resources

About

Remarkably Weakened Atomic Bonds from Dimeric Antibonding Hybridization and Enhanced Thermoelectric Performance of CdTe₂

Remarkably Weakened Atomic Bonds from Dimeric Antibonding Hybridization and Enhanced Thermoelectric Performance of CdTe₂