Contrastive thermoelectric properties of strained SnSe crystals from the first-principles calculations

Tang, Yu; Cheng, Feng; Li, Decong; Deng, Shukang; Chen, Zhong; Sun, Luqi; Liu, Wenting; Shen, Lanxian

doi:10.1016/j.physb.2018.03.050

Cited by 12 publications

(10 citation statements)

References 38 publications

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“…1(b)-1(d), there is a heavymass band along Y T direction, which is expected to give a high Seebeck coefficient. [22] Meanwhile, SnSe maintains an ultralow thermal conductivity owing to the strong anharmonic bonding. [23][24][25][26][27][28][29][30] The ZT value of single crystal SnSe can reach 2.6 at 923 K, which makes SnSe a popular research topic in thermoelectric materials.…”

Section: Introductionmentioning

confidence: 99%

Excellent thermal stability and thermoelectric properties of Pnma -phase SnSe in middle temperature aerobic environment

Tang

Chen

et al. 2018

Chinese Phys. B

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SnSe is considered to be a promising thermoelectric material due to a high ZT value and abundant and non-toxic composition elements. However, the thermal stability is an important issue for commercial application. In particular, thermoelectric materials are in the high temperature for a long time due to the working condition. The present work investigates the thermal stability and oxidation resistance of single crystal SnSe thermoelectric materials. The scanning electron microscopy (SEM) and transmission electron microscopy (TEM) results show that the internal of SnSe crystal is not easily oxidized, while the x-ray photoelectron spectroscopy (XPS) results indicate that the surface of SnSe is slight oxidized to SnO 2 . Even if the surface is oxidized, the SnSe crystal still exhibits stable thermoelectric properties. Meanwhile, the crystallization quality of SnSe samples can be improved after the appropriate heat treatment in the air, which is in favor of the carrier mobility and can improve the electrical conduction properties of SnSe. Moreover, the decrease of defect density after heat treatment can further improve the Seebeck coefficient and electrical transport properties of SnSe. The density functional theory (DFT) calculation verifies the important role of defect on the electrical conductivity and electron configuration. In summary, appropriate temperature annealing is an effective way to improve the transmission properties of SnSe single crystal thermoelectric materials.

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Section: Introductionmentioning

confidence: 99%

Excellent thermal stability and thermoelectric properties of Pnma -phase SnSe in middle temperature aerobic environment

Tang

Chen

et al. 2018

Chinese Phys. B

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“…HER activity was evaluated by plotting a two-state HER free energy diagram [ 31 ], which contains the initial H + + e – state, the intermediate adsorbed H* and the final ½H 2 product. It is well-known that an optimum HER site has a free energy change

of hydrogen adsorption close to zero [ 34 , 35 ].…”

Section: Resultsmentioning

confidence: 99%

“…The work function of the SnSe (001) surface was thus calculated to be 4.1677 eV, which agrees well with the value of 4.18 eV derived from the UPS measurement as shown in Figure 4d. HER activity was evaluated by plotting a two-state HER free energy diagram [31], which contains the initial H + + estate, the intermediate adsorbed H* and the final ½H2 product. It is well-known that an optimum HER site has a free energy change ∆ * of hydrogen HER activity was evaluated by plotting a two-state HER free energy diagram [31], which contains the initial H + + estate, the intermediate adsorbed H* and the final 1 2 H 2 product.…”

Section: Resultsmentioning

confidence: 99%

“…HER activity was evaluated by plotting a two-state HER free energy diagram [31], which contains the initial H + + estate, the intermediate adsorbed H* and the final ½H2 product. It is well-known that an optimum HER site has a free energy change ∆ * of hydrogen HER activity was evaluated by plotting a two-state HER free energy diagram [31], which contains the initial H + + estate, the intermediate adsorbed H* and the final 1 2 H 2 product. It is well-known that an optimum HER site has a free energy change ∆G H * of hydrogen adsorption close to zero [34,35].…”

Section: Resultsmentioning

confidence: 99%

“…Density functional theory (DFT) computations were performed using the plane-wave basis set in the VASP with the projector augment wave (PAW) method [ 28 , 29 ]. Exchange and correlation effects for the structural relaxation were approximated by generalized gradient approximation (GGA) utilizing the Perdew–Burke–Ernzerhof (PBE) functional [ 30 , 31 ]. The Grimme custom method for DFT-D3 correction was employed to precisely depict the impacts of van der Waals interactions [ 32 , 33 ].…”

Section: Methodsmentioning

confidence: 99%

See 2 more Smart Citations

Fabrication of Highly Textured 2D SnSe Layers with Tunable Electronic Properties for Hydrogen Evolution

Zhou

Wang

et al. 2021

Molecules

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Hydrogen is regarded to be one of the most promising renewable and clean energy sources. Finding a highly efficient and cost-effective catalyst to generate hydrogen via water splitting has become a research hotspot. Two-dimensional materials with exotic structural and electronic properties have been considered as economical alternatives. In this work, 2D SnSe films with high quality of crystallinity were grown on a mica substrate via molecular beam epitaxy. The electronic property of the prepared SnSe thin films can be easily and accurately tuned in situ by three orders of magnitude through the controllable compensation of Sn atoms. The prepared film normally exhibited p-type conduction due to the deficiency of Sn in the film during its growth. First-principle calculations explained that Sn vacancies can introduce additional reactive sites for the hydrogen evolution reaction (HER) and enhance the HER performance by accelerating electron migration and promoting continuous hydrogen generation, which was mirrored by the reduced Gibbs free energy by a factor of 2.3 as compared with the pure SnSe film. The results pave the way for synthesized 2D SnSe thin films in the applications of hydrogen production.

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Harvesting Green Hydrogen from the Deep Blue: Seawater‐Compatible SnSe‐P Decorated Graphene‐CNTs Based Electrocatalyst Under Universal pH

Pahuja,

Dastider,

Jyoti

et al. 2024

Small

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Fabrication of cost‐effective and robust metal‐based electrocatalysts for hydrogen evolution reactions (HER) across the entire pH range has garnered significant attention in harvesting renewable energy. Herein, the fabrication of 3D high‐surface Ni Foam‐Graphene‐Carbon Nanotubes (NGC) decorated with phosphorous‐inserted tin selenide (SnSe‐P) showcases unprecedented HER activity with minimal overpotentials across all pH ranges (52 mV in acidic, 93 mV in basic, and 198 mV in neutral conditions@10 mA cm−2) and stability at 1 A cm−2 for 72 h. The as‐designed catalyst shows a low overpotential of 122 mV@10 mA cm−2 in alkaline seawater, achieved through controlled electronic distribution on Sn site after incorporation of P in NGC‐SnSe‐P. A stable cell voltage of 1.56 V@10 mA cm⁻2 is achieved for prolonged time in 1 m KOH toward overall water electrolysis. Experimental and theoretical investigation reveals that the insertion of P in layered SnSe enables s orbitals of H* and p orbitals of Sn to interact, favoring the adsorption of the H* intermediate. A renewable approach is adopted by using silicon solar cells (η = 10.66%) to power up the electrolyzer, yielding a solar‐to‐hydrogen (STH) conversion efficiency of 7.70% in 1 m KOH and 5.65% in alkaline seawater, aiming toward green hydrogen production.

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Contrastive thermoelectric properties of strained SnSe crystals from the first-principles calculations

Cited by 12 publications

References 38 publications

Excellent thermal stability and thermoelectric properties of Pnma -phase SnSe in middle temperature aerobic environment

Excellent thermal stability and thermoelectric properties of Pnma -phase SnSe in middle temperature aerobic environment

Fabrication of Highly Textured 2D SnSe Layers with Tunable Electronic Properties for Hydrogen Evolution

Harvesting Green Hydrogen from the Deep Blue: Seawater‐Compatible SnSe‐P Decorated Graphene‐CNTs Based Electrocatalyst Under Universal pH

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