First-principles study of the vibrational characteristics of the heavy element substitution on Cu3SbSe3

Xue, Junling1,2; Zhang, Wenqing3; Xi, Lili4; Guo, Yongliang5; Sun, Xinjun1; Yang, Jiong4; Ke, Xuezhi1

2019-01

10.1016/j.commatsci.2018.09.041

COMPUTATIONAL MATERIALS SCIENCE   影响因子和分区

0927-0256

1879-0801

Understanding the thermal transport in solids has been an emerging topic since its importance in many fields, such as thermoelectrics. Some typical thermoelectric compounds which has unique vibrational characteristics have been investigated, such as Cu3SbSe3. Experiments have shown that Cu3SbSe3 exhibits abnormally low and nearly temperature-independent lattice thermal conductivity. In this work, we theoretically studied the vibrational characteristics of Ag3SbSe3, Cu3BiSe3 and Cu3SbSe3, which are the substitution of prototype Cu3SbSe3 with heavier elements on each atomic sites. These compounds all exhibit low bulk moduli and group velocities; Ag3SbSe3 and Cu3BiSe3 show larger atomic displacement parameters than Cu3SbSe3 and thus lower Debye temperatures. Both results lead to abnormally low lattice thermal conductivities of these compounds. Furthermore, heavier element substitutions Cu3BiSe3 and Cu3SbTe3 reduce the band gaps, which are expected to be beneficial to higher electrical conductivities than that of Cu3SbSe3. Therefore, due to the lower lattice thermal conductivities and favourable electrical transport properties, Ag3SbSe3 and Cu3BiSe3 are promising thermoelectric candidates.

The lattice thermal conductivity (LTC) Debye-Callaway model Thermoelectric materials First-principles calculations

SCI ; EI

英语

其他

State Key Laboratory of High Performance Ceramics and Superfine Microstructure[SKL201506SIC]

Materials Science

Materials Science, Multidisciplinary

WOS:000449375500021

ELSEVIER SCIENCE BV

20184005890604

Antimony compounds ; Bismuth compounds ; Calculations ; Chemical elements ; Copper compounds ; Crystal lattices ; Energy gap ; Silver compounds ; Tellurium compounds ; Thermal conductivity ; Thermoelectricity

Thermodynamics:641.1 ; Electricity: Basic Concepts and Phenomena:701.1 ; Chemical Products Generally:804 ; Mathematics:921 ; Crystal Lattice:933.1.1

MATERIALS SCIENCE

Web of Science

1.East China Normal Univ, Sch Phys & Mat Sci, Shanghai 200241, Peoples R China
2.Chinese Acad Sci, State Key Lab High Performance Ceram & Superfine, Shanghai Inst Ceram, Shanghai 200050, Peoples R China
3.Southern Univ Sci & Technol, Dept Phys, Shenzhen 518055, Peoples R China
4.Shanghai Univ, Mat Genome Inst, Shanghai 200444, Peoples R China
5.Henan Inst Technol, Dept Elect & Commun Engn, Xinxiang 453003, Peoples R China

Xue, Junling,Zhang, Wenqing,Xi, Lili,et al. First-principles study of the vibrational characteristics of the heavy element substitution on Cu3SbSe3[J]. COMPUTATIONAL MATERIALS SCIENCE,2019,156:167-174.

Xue, Junling.,Zhang, Wenqing.,Xi, Lili.,Guo, Yongliang.,Sun, Xinjun.,...&Ke, Xuezhi.(2019).First-principles study of the vibrational characteristics of the heavy element substitution on Cu3SbSe3.COMPUTATIONAL MATERIALS SCIENCE,156,167-174.

Xue, Junling,et al."First-principles study of the vibrational characteristics of the heavy element substitution on Cu3SbSe3".COMPUTATIONAL MATERIALS SCIENCE 156(2019):167-174.