The pressure dependence of structural,electronic and thermoelectric properties of half-Heusler ZrNiPb was investigated in the bulk and nanosheet structures.In order to obtain the accurate results,the full-potential(li...The pressure dependence of structural,electronic and thermoelectric properties of half-Heusler ZrNiPb was investigated in the bulk and nanosheet structures.In order to obtain the accurate results,the full-potential(linearized) augmented plane-wave(FP(L)APW)calculations were performed with the Perdew-BurkeErnzerhof generalized gradient approximation(PBE-GGA)and modified Becke-Johnson(mBJ) plus spin-orbit coupling(SOC).Obtained band gap values are in close agreement with the experimental results(<0.5 eV).The variations of the thermoelectric properties of the ZrNiPb were studied under different temperatures,carrier concentrations and the hydrostatic pressures.The results show that the hydrostatic pressure decreases the lattice constant value.The band structure calculations display that the band gap increases with pressure for the bulk state and it is 0 for the nanosheet of ZrNiPb [010].The highest value of figure of merit(ZT)=0.95 is found at 9.378 GPa at a carrier concentration of n=1 × 10^18 cm^-3 at 250 K for p-type of ZrNiPb.展开更多
In this paper,we report the effect of temperature and carrier concentrations on the structural,electronic and thermoelectric(TE) properties of TAlO2(T=Cu,Ag and Au) compounds in the bulk and nano-layer structures usin...In this paper,we report the effect of temperature and carrier concentrations on the structural,electronic and thermoelectric(TE) properties of TAlO2(T=Cu,Ag and Au) compounds in the bulk and nano-layer structures using full potential-linearized augmented plane wave(FPLAPW) method combined with Boltzmann transport theory.The results show that the TE properties are controlled by the temperature and carrier concentrations.P-type doping of TAlO2(T=Cu,Ag and Au) compounds has better TE figure of merit(ZT) than n-type doping.High ZT of 0.984 is achieved for the bulk structure of the AgAlO2 compound,while it is about 1.234 for the nano-layer structure.Hence,among these compounds,the nano-layer of AgAlO2 is a good candidate for TE applications.展开更多
文摘The pressure dependence of structural,electronic and thermoelectric properties of half-Heusler ZrNiPb was investigated in the bulk and nanosheet structures.In order to obtain the accurate results,the full-potential(linearized) augmented plane-wave(FP(L)APW)calculations were performed with the Perdew-BurkeErnzerhof generalized gradient approximation(PBE-GGA)and modified Becke-Johnson(mBJ) plus spin-orbit coupling(SOC).Obtained band gap values are in close agreement with the experimental results(<0.5 eV).The variations of the thermoelectric properties of the ZrNiPb were studied under different temperatures,carrier concentrations and the hydrostatic pressures.The results show that the hydrostatic pressure decreases the lattice constant value.The band structure calculations display that the band gap increases with pressure for the bulk state and it is 0 for the nanosheet of ZrNiPb [010].The highest value of figure of merit(ZT)=0.95 is found at 9.378 GPa at a carrier concentration of n=1 × 10^18 cm^-3 at 250 K for p-type of ZrNiPb.
文摘In this paper,we report the effect of temperature and carrier concentrations on the structural,electronic and thermoelectric(TE) properties of TAlO2(T=Cu,Ag and Au) compounds in the bulk and nano-layer structures using full potential-linearized augmented plane wave(FPLAPW) method combined with Boltzmann transport theory.The results show that the TE properties are controlled by the temperature and carrier concentrations.P-type doping of TAlO2(T=Cu,Ag and Au) compounds has better TE figure of merit(ZT) than n-type doping.High ZT of 0.984 is achieved for the bulk structure of the AgAlO2 compound,while it is about 1.234 for the nano-layer structure.Hence,among these compounds,the nano-layer of AgAlO2 is a good candidate for TE applications.
