First principles study of Mg2X (X=Si, Ge, Sn, Pb): Elastic, optoelectronic and thermoelectric properties

Influence of Sputtering Parameters on Structural, Electrical and Thermoelectric Properties of Mg–Si Coatings

“…Many conventional thermoelectric materials including alloys based on BiSbTe [13,14], PbTe [15,16], PbSe [17], skutterudite (based-on CoSb 3 ) [18], clathrate [19], Zintl [20] and half-Heusler alloys [21][22][23][24][25][26][27][28][29][30] are reported in the literature. Among these materials, recent works showed that Mg 2 X (X = Si, Sn, Ge) materials are potential interesting candidates as n-or p-type thermoelectric semiconductors at mid-temperature (500-800 K), depending on the nature of X [23][24][25][26][27][28][29][30][31]. These compounds are interesting due to their good thermoelectric performance, the abundance of toxic elements, very low thermal conductivity, good thermal and mechanical stability, but also lightweight in its component elements [24,32].…”

First-principles calculation on structure stability, thermodynamic and mechanical properties of Mg<sub>2</sub>Si intermetallics

“…文中所有的计算由CASTEP (Cambridge Serial Total Energy Package)软件包 [18] [19] 进行校正, 势函数选用倒易 空间中表述的超软赝势Ultrasoft [20] , 布里渊区积分采 用Monkhors-Pack [21] [17] 0.6338 [23,24] 0.633 [26] 0.6387 [27] 1.97´10 3 1.99´10 3[2-4] 表 表 表2 Mg2Si的形成热和结合能 [28] -17.70 [29] -299.27 -- (2) 对稳定性条件验证可知, Mg 2 Si具有立方晶系的 晶体机械稳定性, 能够稳定存在 [24,25] . 进而证实Mg 2 Si 是Mg-Si系中的稳定化合物 [31] .…”

Electronic Structure and Thermoelectric Properties of Mg2Sn Films Fabricated by Using Co-Sputtering Process With Stoichiometric Modification

“…In particular, Mg2B IV (B IV = Si, Ge, Sn) semiconductor compounds offer a high thermal stability, low cost, low density, nontoxicity, constituent abundance, and environmental-friendliness, and provide both n-and p-type conductivities [10]. These intermetallic compounds Mg2B IV (B IV = Si, Ge, Sn), which are mixed ionic-covalentsemiconductors that crystallize in the cubic antifluorite structure, are promising TE materials for power generation [11], [12]. Among these TE compounds, Mg2Sn is especially promising because it has a PF comparable to those of more conventional Bi2Te3 and YbAl3 TE materials, but costs less than a quarter of their price [13].…”