Study on the mechanical and optical properties of SiSn alloy by first principles

Zhang, Xiaoying; Wen, Shuangchun; Zhao, Chunwang; Zhang, Hai

doi:10.1016/j.mtcomm.2021.102543

Cited by 3 publications

(1 citation statement)

References 46 publications

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“…Most importantly, SiSn is predicted to have lower lattice thermal conductivity than SiGe, which suggests that SiSn has a greater advantage over SiGe for thermoelectrics [17]. Moreover, the mechanical, optical, thermal, and electrical properties of SiSn are also predicted by many theoretical scientists [18,19]. According to our theoretical predictions, the ZT peak value of SiSn can exceed 2.0 at 800 K.…”

Section: Introductionmentioning

confidence: 61%

First-Principles Study of Silicon–Tin Alloys as a High-Temperature Thermoelectric Material

2022

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Silicon–germanium (SiGe) alloys have sparked a great deal of attention due to their exceptional high-temperature thermoelectric properties. Significant effort has been expended in the quest for high-temperature thermoelectric materials. Combining density functional theory and electron–phonon coupling theory, it was discovered that silicon–tin (SiSn) alloys have remarkable high-temperature thermoelectric performance. SiSn alloys have a figure of merit above 2.0 at 800 K, resulting from their high conduction band convergence and low lattice thermal conductivity. Further evaluations reveal that Si0.75Sn0.25 is the best choice for developing the optimum ratio as a thermoelectric material. These findings will provide a basis for further studies on SiSn alloys as a potential new class of high-performance thermoelectric materials.

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Section: Introductionmentioning

confidence: 61%

First-Principles Study of Silicon–Tin Alloys as a High-Temperature Thermoelectric Material

2022

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Optical transmission, dielectric constants, and gamma shielding performance of Se95-xIn5Prx metallic alloys: Radiation protection applications

Alrowaili,

Alzahrani,

Eke

et al. 2024

Journal of Radiation Research and Applied Sciences

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First-principles study of electronic structure and optical and mechanical properties of SiGeSn alloy

Zhang

Wen

2022

Int. J. Mod. Phys. B

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The unique optical properties of SiGeSn alloy contribute to its remarkable potential in Si photonics applications. In this paper, the first-principles plane-wave super-soft pseudo-potential generalized gradient approximation [Formula: see text] [Formula: see text] method was used to investigate the 96-atom supercell structure of Si[Formula: see text]Ge[Formula: see text]Sn[Formula: see text] ([Formula: see text]) alloy. The lattice constants, electronic structure, mechanical properties and optical properties of the alloy were discussed. Results show that the lattice constant increases, the bandgap width decreases, resist external forces is weakened, and the bulk is easily deformed of Si[Formula: see text]Ge[Formula: see text]Sn[Formula: see text] alloy with the increase in silicon-tin content. The dielectric function, refractive index, and photoconductivity of Si[Formula: see text]Ge[Formula: see text]Sn[Formula: see text] alloy vary with the concentration of silicon and tin. The increase in silicon-tin concentration leads to an increase in infrared (IR) light absorption, resulting in a red shift. The effective mass of the electron decreases, the effective mass of the hole increases in the alloy, and the ratio [Formula: see text] gradually increases, indicating that the carrier life is prolonged with the increase in Si and Sn concentrations.

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Study on the mechanical and optical properties of SiSn alloy by first principles

Cited by 3 publications

References 46 publications

First-Principles Study of Silicon–Tin Alloys as a High-Temperature Thermoelectric Material

First-Principles Study of Silicon–Tin Alloys as a High-Temperature Thermoelectric Material

Optical transmission, dielectric constants, and gamma shielding performance of Se95-xIn5Prx metallic alloys: Radiation protection applications

First-principles study of electronic structure and optical and mechanical properties of SiGeSn alloy

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