2018
DOI: 10.1021/acs.jpcc.8b09566
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Exploring a Novel Atomic Layer with Extremely Low Lattice Thermal Conductivity: ZnPSe3 and Its Thermoelectrics

Abstract: We survey the thermodynamic stabilities and properties, electronic transports, and thermoelectric possibilities of two-dimensional (2D) ZnPS 3 and ZnPSe 3 , belonging to transition-metal phosphorus trichalcogenides, by employing the first-principles electronic structure calculation. Our first-principles calculation accompanying ab initio molecular dynamics and phonon calculation predicts that a single-layer (1L-) ZnPSe 3 would be thermodynamically stable; in addition, electron and hole mobilities of 1L-ZnPSe 3… Show more

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Cited by 19 publications
(11 citation statements)
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References 63 publications
(87 reference statements)
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“…This result is supported by the band gap characteristic of these systems. The Seebeck coefficient for all systems studied is significantly higher than for some other reported materials such as the boron arsenide sheet, graphdiyne, phosphorene, MoSe 2 , WSe 2 , monolayer bismuth, 1L-ZnPSe 3 , selenene, and tellurene . The experimental and theoretical studies already confirmed that a material to be used in thermoelectricity should have thermoelectric conversion performances of around 230 μV/K and as all our studied material exhibits, a much higher Seebeck coefficient compared to the usual value, clearly suggesting the possibility of using these materials in thermoelectric applications.…”
Section: Resultssupporting
confidence: 64%
“…This result is supported by the band gap characteristic of these systems. The Seebeck coefficient for all systems studied is significantly higher than for some other reported materials such as the boron arsenide sheet, graphdiyne, phosphorene, MoSe 2 , WSe 2 , monolayer bismuth, 1L-ZnPSe 3 , selenene, and tellurene . The experimental and theoretical studies already confirmed that a material to be used in thermoelectricity should have thermoelectric conversion performances of around 230 μV/K and as all our studied material exhibits, a much higher Seebeck coefficient compared to the usual value, clearly suggesting the possibility of using these materials in thermoelectric applications.…”
Section: Resultssupporting
confidence: 64%
“…The dynamical stability of monolayer HfTeSe 4 is also investigated by performing the phonon spectrum calculations. As shown in Figure S2b, in the entire Brillouin zone, only a slight negative frequency is observed around the Γ point, suggesting that it is dynamically stable. We also investigate its energetic stability by calculating the cohesive energy, which is found to be −2.85 eV. This suggests its energetic stability.…”
Section: Resultsmentioning
confidence: 91%
“…A recent theoretical study reported an exceptionally low thermal conductivity of monolayer ZnPSe 3 , which makes it a potential candidate for thermoelectric applications. 18 The knowledge of thermal transport properties of quasi-2D MPX 3 materials is important for spintronic and thermoelectric applications. 16 It has been suggested that AFM materials have advantages over FM materials in spintronic applications, e.g., in spin-Seebeck effect (SSE) devices, since they are less susceptible to external magnetic fields, and possess a linear magnon dispersion in the vicinity of Brillouin zone (BZ) center with a high group velocity.…”
mentioning
confidence: 99%
“…While FePS 3 shows Ising-type phase transition at T N , MnPS 3 , and NiPS 3 follow Heisenberg- and XY-phase transitions, respectively . The metal element of the MPX 3 materials modifies the band gap from a medium band gap of ∼1.3 eV to a wide band gap of ∼3.5 eV suitable for optoelectronic applications. , While FePS 3 has an indirect bandgap of 1.5 eV, MnPS 3 exhibits a direct bandgap of 3.0 eV, respectively. , The diverse properties of these materials tunable by proper selection and combination of the M and X elements make the MPX 3 materials an interesting platform for fundamental science and practical applications in spintronic devices, , lithium batteries, field-effect transistors, UV light detectors, thermoelectrics, and photocatalytic systems . The semiconductor nature of FePS 3 and MnPS 3 and the possibility of electron and phonon band-structure engineering with strain make these materials particularly interesting from the fundamental and practical applications points of view.…”
mentioning
confidence: 99%
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