Thecorrelation between composition, structure, chemical bond, and thermoelectric proper tiesof Si doped boroncarbidesisstudied using SCF DV Xαmethod. Thecalculationsshow that Siatom firstlysubstitutes Bor Catomson th...Thecorrelation between composition, structure, chemical bond, and thermoelectric proper tiesof Si doped boroncarbidesisstudied using SCF DV Xαmethod. Thecalculationsshow that Siatom firstlysubstitutes Bor Catomson theend of boron carbidechain, then may occupyinterstitialsites when Siis dopedin boron carbide, anditisdifficultfor SitosubstituteBor Catom in thecenter of chain orintheicosahedron. Arepresentativestructural unitcontain ing an Si atom is 〔C B Si〕ε+ 〔B11 C〕ε , whilethe structural unit without Siis 〔C B B ( C)〕δ 〔B11 C〕δ+ . Afteradding Sitotheboroncarbides,theenergyrequired bythe dispro portionation reaction decreases,theconcentrationofthecarriersincreases,andthereare more pathsfor the bipolaron to hopping. At thesametime, the covalent bond becomes weaker, andthethermal conductivity decreases. Therefore, thethermoelectric property of Si dopedboron carbidesisimproved .展开更多
文摘Thecorrelation between composition, structure, chemical bond, and thermoelectric proper tiesof Si doped boroncarbidesisstudied using SCF DV Xαmethod. Thecalculationsshow that Siatom firstlysubstitutes Bor Catomson theend of boron carbidechain, then may occupyinterstitialsites when Siis dopedin boron carbide, anditisdifficultfor SitosubstituteBor Catom in thecenter of chain orintheicosahedron. Arepresentativestructural unitcontain ing an Si atom is 〔C B Si〕ε+ 〔B11 C〕ε , whilethe structural unit without Siis 〔C B B ( C)〕δ 〔B11 C〕δ+ . Afteradding Sitotheboroncarbides,theenergyrequired bythe dispro portionation reaction decreases,theconcentrationofthecarriersincreases,andthereare more pathsfor the bipolaron to hopping. At thesametime, the covalent bond becomes weaker, andthethermal conductivity decreases. Therefore, thethermoelectric property of Si dopedboron carbidesisimproved .
