DataVXChalcogenide LettersPaper
journal article·2025-04-15Open access

The structural, mechanical, electronic, and thermodynamic properties of Cu-doped SnTe studied by first-principles calculations

Department of Mathematics and Physics, Hebei Petroleum University of Technology, Chengde, Hebei, 067500, PR China, Q. N. Gao, H. L. Zhang, Department of Mathematics and Physics, Hebei Petroleum University of Technology, Chengde, Hebei, 067500, PR China, Z. H. Dong, Department of Mathematics and Physics, Hebei Petroleum University of Technology, Chengde, Hebei, 067500, PR China, Y. J. Liu, Department of Admission and Employment, Hebei Petroleum University of Technology, Chengde, Hebei, 067500, PR China, N. N. Zhou, Department of Mathematics and Physics, Hebei Petroleum University of Technology, Chengde, Hebei, 067500, PR China, P. P. Zhang, Department of Mathematics and Physics, Hebei Petroleum University of Technology, Chengde, Hebei, 067500, PR China, J. Wang, State Key Laboratory of Powder Metallurgy, Central South University, Changsha, Hunan 410083, PR China

Chalcogenide Letters· Volume 22· Issue 3
Publisher pageOpen full text
Source abstract

Abstract

The structural, mechanical, electronic, and thermodynamic properties of CuxSn1-xTe (x = 0, 0.03125, 0.0625, 0.125, and 0.25) are investigated through first-principles calculations. The studied structures are all cubic and own negative enthalpy of formation. The elastic constants and mechanical properties (B, G, E and ν) are predicted. The bandgap of SnTe evaluated by HSE06 is 0.25 eV, closing to the experimental data 0.19 eV. All studied Cu-doped compounds behave metallic. In addition, the thermodynamic properties (G, H, S, CP, and CV) of the materials, together with the bulk modulus and thermal expansion coefficient versus temperature have been evaluated.
Source: crossref · Quality: baseline

Research context

OpenAlex topics: Chalcogenide Semiconductor Thin Films · Advanced Thermoelectric Materials and Devices · Heusler alloys: electronic and magnetic properties

SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.

References

Reference metadata was not supplied for this record.