Thermoelectric Properties of Sb-S System Compounds from DFT Calculations
نویسندگان
چکیده
منابع مشابه
Ab-initio study of Electronic, Optical, Dynamic and Thermoelectric properties of CuSbX2 (X=S,Se) compounds
Abstract: In this work we investigate the electronic, optical, dynamic and thermoelectric properties of ternary copper-based Chalcogenides CuSbX2 (X= S, Se) compounds. Calculations are based on density functional theory and the semi-classical Boltzmann theory. Computations have been carried out by using Quantum-Espresso (PWSCF) package and ab-initio pseudo-potential technique. To estimate the e...
متن کاملEffect of Sb doping on the thermoelectric properties of Ti-based half-Heusler compounds, TiNiSn1ÀxSbx
Half-Heusler alloys ~MgAgAs type! with the general formula MNiSn where M is a group IV transition metal ~Hf, Zr, or Ti! are currently under investigation for potential thermoelectric materials. These materials exhibit a high negative thermopower (240 to 2250 mV/K) and low electrical resistivity values ~0.1–8 mV cm! both of which are necessary for a potential thermoelectric material. Results are...
متن کاملThermoelectric properties of Zn - doped Ca 5 In 2 Sb
The Zintl compound Ca5Al2Sb6 is a promising thermoelectric material with exceptionally low lattice thermal conductivity resulting from its complex crystal structure. In common with the Al analogue, Ca5In2Sb6 is naturally an intrinsic semiconductor with a low p-type carrier concentration. Here, we improve the thermoelectric properties of Ca5In2Sb6 by substituting Zn 2+ on the In site. With incre...
متن کاملAssessing the Thermoelectric Properties of Sintered Compounds via High-Throughput Ab-Initio Calculations
Shidong Wang, Zhao Wang, Wahyu Setyawan, Natalio Mingo, and Stefano Curtarolo* Department of Mechanical Engineering and Materials Science, Duke University, Durham, North Carolina 27708, USA LITEN, CEA-Grenoble, 17 rue des Martyrs, 38054 Grenoble Cedex 9, France Department of Mechanical Engineering and Materials Science and Department of Physics, Duke University, Durham, North Carolina 27708, US...
متن کاملThermoelectric Properties of Nb3SbxTe7-x Compounds
Niobium antimony telluride, Nb3SbxTe7-x, was synthesized and tested for thermoelectric properties in the Thermoelectrics group at the Jet Propulsion Laboratory. The forty atoms per unit cell of Nb3Sb2Te5 and its varied mixture of atoms yield a complicated structure, suggesting that Nb3Sb2Te5 and related compounds may exhibit low thermal conductivity and hence a higher ZT value. Nb3SbxTe7-x comp...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Materials
سال: 2020
ISSN: 1996-1944
DOI: 10.3390/ma13214707