Transition-metal chalcogenide nanostructures provide a unique materials platform to engineer next-generation energy storage devices such as lithium-ion, sodium-ion, and potassium-ion batteries and flexible supercapacitors. The transition-metal chalcogenides nanocrystals and thin...

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First principles calculation and Boltzmann transport theory have been used to reveal the effects of trigonal deformation on electronic structure and thermoelectric properties of bulk bismuth. It is found that the semimetal-semiconductor transition would happen at the critical c/a points of 2.41 and 2.51, and that such a transition should be ascribed to the opposite changes of band edges at T and L points during trigonal deformation. Calculations also reveal that trigonal deformation has an important effect on various temperature-dependent thermoelectric properties, and that carrier density plays a decisive role in determining the magnitude of Seebeck coefficient and figure of merit. The semimetal  →  semiconductor transition as a result of trigonal compression with the decrease of c/a fundamentally induces the best performance of the thermoelectric properties of bismuth at the c/a ratio of 2.45. The present results agree well with experimental observations in the literature, and provide a deep understanding of the intrinsic relationship between trigonal deformation, band structure, and thermoelectric properties of bismuth.

First-principles calculation and Boltzmann transport theory have been combined to comparatively investigate the band structures, phonon spectra, and thermoelectric properties of both β-BiSb and β-BiAs monolayers.

Ab initio calculation and Boltzmann transport equation have been integrated to find the fundamental influences of trigonal transformation on band structures and thermoelectric performances of antimony. Calculations reveal that antimony could keep its semimetal feature within the c/a range of 2.27–2.82 and that two transitions of band structures of antimony under trigonal transformation are revealed for the first time. Moreover, trigonal transformation has a significant influence on the thermoelectric performances of antimony, and the Seebeck coefficients for the electrons and holes of antimony reach the peaks at the c/a points of 2.72 and 2.57, respectively. The calculated results are in good agreement with the values from experiments in the literature and could deepen the comprehension of the intrinsic relationship between trigonal transformation, band structures, and Seebeck coefficients of antimony.

In the mentioned paper [1], the cohesive energy E (eV/atom) as the function of the c/a in Table 3 should be corrected as follows.

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