biostudies-literatureFan TNational Natural Science Foundation of China17168-17175https://www.ebi.ac.uk/biostudies/studies/S-EPMC9080444biostudies-literatureUnknown8(31)Mg₂X^IV (X^IV = Si, Ge, Sn) compounds are semiconductors and their solid solutions are believed to be promising mid-temperature thermoelectric materials. By contrast, Mg₂Pb is a metal and few studies have been conducted to investigate the thermoelectric properties of Mg₂Si-Mg₂Pb solid solutions. Here, we present a theoretical study exploring whether Mg₂Pb-Mg₂Si solid solutions can be used as thermoelectric materials or not. We firstly constructed several Mg₂Si_1-<i>x</i> Pb _<i>x</i> (0 ≤ <i>x</i> ≤ 1) structures and calculated their electronic structures. It is suggested that Mg₂Si_1-<i>x</i> Pb _<i>x</i> are potential thermoelectric semiconduRSC advancesFirst-principles study of thermoelectric properties of Mg₂Si-Mg₂Pb semiconductor materials.PMC90804445163200751672218Wang SCheng LXie COganov ARFan TfalseFirst-principles study of thermoelectric properties of Mg₂Si-Mg₂Pb semiconductor materials.Mg₂X^IV (X^IV = Si, Ge, Sn) compounds are semiconductors and their solid solutions are believed to be promising mid-temperature thermoelectric materials. By contrast, Mg₂Pb is a metal and few studies have been conducted to investigate the thermoelectric properties of Mg₂Si-Mg₂Pb solid solutions. Here, we present a theoretical study exploring whether Mg₂Pb-Mg₂Si solid solutions can be used as thermoelectric materials or not. We firstly constructed several Mg₂Si_1-<i>x</i> Pb _<i>x</i> (0 ≤ <i>x</i> ≤ 1) structures and calculated their electronic structures. It is suggested that Mg₂Si_1-<i>x</i> Pb _<i>x</i> are potential thermoelectric semicondu2018-01-01T00:00:00Z2018 May2025-04-26T15:15:33.643Z2025-02-19T03:24:50.915ZS-EPMC90804443553923610.1039/c8ra02436g