Synergistic defect engineering for improving n-type NbFeSb thermoelectric performance through high-throughput computations

Abstract

The p-type NbFeSb Half-Heusler compound has been proved to be a promising high-temperature thermoelectric material, and many works have been devoted to improve its properties. However, its corresponding n-type compound...

Synergistic modulation of electrical and thermal transport toward promising n-type MgOCuSbSe2 thermoelectric performance by MO-intercalated CuSbSe2

“…The lattice thermal conductivity along the yy -direction is larger than that along the xx - or zz -direction for MOCuSbSe 2 and MgOCuSbSe 2 possesses the lowest ones among the compounds. Remarkably, the κ ave value is 0.23 W m −1 K −1 at 200 K, and then decreases to 0.06 W m −1 K −1 at 800 K. For comparison, the κ value of MgOCuSbSe 2 is much lower than those of some typical existed materials, such as NbFeSb (20 W m −1 K −1 at 300 K), 61 PbTe (2.0 W m −1 K −1 at 300 K), 62 and the closely related traditional thermoelectric material, CuSbSe 2 (1.44 W m −1 K −1 at 300 K). 59 Similar to the other doped models, the phonon frequency gradually decreases with the increasing atomic mass and decreasing bonding strength, leading to lower group velocities in MO-intercalated CuSbSe 2 .…”

A first-principles study on the promising thermoelectric properties of SnX (X = S, Se, Te) compounds

“…Another strategy is to explore novel lattice structures that promote significant phonon scattering, thus reducing thermal conductivity. [5][6][7][8] High performance thermoelectric materials have been continuously explored in IV-VI semiconductors, such as GeTe (ZT = 1.4 at 723 K), 9 SnX 2 (ZT max = 0.96 at 800 K for SnS 2 ), 10 PbS, 11 and so on. 12 Single crystal SnSe with space group Cmcm and TlI type structure, 13 a type of IV-VI semiconductor thermoelectric material, achieved an unprecedented ZT of 2.8 at 773 K. 4 Yang et al calculated n-type SnSe shows excellent properties and achieved a higher ZT of 3.1 at 770 K compared to the p-type SnSe.…”

“…Another strategy is to explore novel lattice structures that promote significant phonon scattering, thus reducing thermal conductivity. 5–8…”

Efficiently predicting and synthesizing intrinsic highly fire-safe polycarbonates with processability

“…Unfortunately, this paradigm is time consuming and less efficient. [27][28][29][30][31] The material genome approach (MGA) based on data-computation-experiment integration, is a novel paradigm for rational design of novel materials in a more efficient and economical manner. [31][32][33][34] In recent years, the MGA has been successfully used in the design of novel materials such as energetic materials, 35 superalloys, 36 polymers 37 and metal-organic frameworks.…”