First-principles prediction of structural stability and thermoelectric properties of SrGaSnH

Abstract

Weak anharmonicity: the weak anharmonicity leads to weak phonon scattering in SrGaSnH. Thus, SrGaSnH intrinsically possesses a high lattice thermal conductivity (kl).. Such large κl dramatically reduces the thermoelectric figure of merit.

Recent advances in designing thermoelectric materials

“…2 shows the maximum ZT achieved for bulk thermoelectric materials over the past six years as a function of temperature. 33–234…”

Theoretical and Experimental Study of CaMgSi Thermoelectric Properties

“… 2 , 3 Kagdada et al used the first approach and calculated the TE properties of GeTe with the first-principles calculation plus the BoltzTraP code, obtaining ZT = 0.7 at 1300 K, while Reyes et al obtained ZT = 0.8 for ReCN at 1200 K. 4 , 5 On the other hand, using the second approach, Haque and Rahaman explored the TE behavior of BaGaSnH, replacing Ba by Sr using first-principles calculations and the BoltzTraP code, predicting a ZT ∼ 1.0. 6 Hong et al were able to maximize the ZT value of GeTe by doping with Sb and Se, reaching a value of ZT = 2.20 at 780 K. 7 Hicks and Dresselhaus proposed increasing the ZT by preparing multilayered superlattice materials. 8 For the case of SiGe compounds, p-type and n-type and the influence of nanostructuring over the TE properties have been reported.…”

“…In order to find new TE materials, two approaches have been used: first, to explore materials with an intrinsic high ZT and second, to optimize TE properties of a known material by a physical modification. , Kagdada et al used the first approach and calculated the TE properties of GeTe with the first-principles calculation plus the BoltzTraP code, obtaining ZT = 0.7 at 1300 K, while Reyes et al obtained ZT = 0.8 for ReCN at 1200 K. , On the other hand, using the second approach, Haque and Rahaman explored the TE behavior of BaGaSnH, replacing Ba by Sr using first-principles calculations and the BoltzTraP code, predicting a ZT ∼ 1.0 . Hong et al were able to maximize the ZT value of GeTe by doping with Sb and Se, reaching a value of ZT = 2.20 at 780 K .…”

“…approach and calculated the TE properties of GeTe with the first-principles calculation plus the BoltzTraP code, obtaining ZT = 0.7 at 1300 K, while Reyes et al obtained ZT = 0.8 for ReCN at 1200 K. 4,5 On the other hand, using the second approach, Haque and Rahaman explored the TE behavior of BaGaSnH, replacing Ba by Sr using first-principles calculations and the BoltzTraP code, predicting a ZT ∼ 1.0. 6 Hong et al…”

The role of electron–phonon scattering on thermoelectric properties of intermetallic compounds XSi (X = Co, Rh)

“…18) Eventually, Boltzmann's transport theory is used to examine the transport properties of systems via the BoltzTraP code, 19) which is modified to take into account electronic relaxation time (τ) obtained from the EPA method. 20) This method has previously been shown to be effective and applicable to a wide range of material systems, including semiconductor systems (half-Heuslers, 20) Ag 2 S, 21) SrGaSnH 22) ). More detail of the EPA method can be found in Ref.…”