Electronic structure and thermal properties of bulk and nano-layer of TAlO2（T=Cu,Ag and Au） delafossite oxides  

作　　者：Hossein Asghar Rahnamaye Aliabad Zahra Sabazadeh Azam Abareshi 

机构地区：[1]Department of Physics,Hakim Sabzevari University

出　　处：《Rare Metals》2019年第10期905-913,共9页稀有金属（英文版）

摘　　要：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.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.

关 键 词：Electronic and THERMOELECTRIC materials BULK and nano-layer Density functional theory(DFT)calculations 

分 类 号：TG1[金属学及工艺—金属学]