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Searching for the high-performance thermoelectric (TE) materials has alwaysbeen a long-held dream in the thermoelectricity field. Recently, it is found inexperiments that the largest figure of merit ZT of $2.6$ can be reached in SnSecrystals at 923 K and Cu2Se sample at 850 K, which arouses the enormousinterest of seeking high-ZT materials. Based on first-principle calculationsand Boltzman transport equation (BTE), we report in this letter that silverhalides (AgCl and AgBr) in rocksalt structure have excellent TE performances. Asuperhigh ZT of about 7.0 at mid-temperature (~600K) is obtained in the p-typedoped AgCl and AgBr crystals, which far exceeds the ZT values of all currentbulk TE materials. This record-breaking ZT value is attributed to the ultralowintrinsic lattice thermal conductivity \kappa_L (e.g. \kappa_L ~0.10 and 0.09Wm^{-1}K^{-1} for AgCl and AgBr at 600 K, respectively). Our results may be afeat that could revolutionize the field of the heat energy conversion.

Superhigh thermoelectric figure of merit in silver halides AgCl and AgBr from first principles