A Band Structure Phase Diagram Calculation of 2D BiSb Films

Abstract

Ever since the birth of thermoelectrics, it has been well known that semiconductors (materials with a relative small bandgap) give the best thermoelectric performance. From quantum mechanics, it is also well known that low dimension quantum confinement leads to changes in the band alignment of a material. Thus, a semimetallic material can be made semiconducting by using low dimensionality quantum confinement effects. BiSb alloys have been of particular interest for thermoelectric application in the temperature range of 70K to 100K. In bulk form, BiSb alloys can either be semimetal or semiconductor, depending on the alloy composition. Moreover, semimetallic BiSb alloys can be made semiconducting by using the low dimensionality quantum confinement concept. With these two previous concepts in mind, it is valuable to further explore the dependence of the band alignment for different alloy concentrations and different confinement conditions for BiSb alloys.

Following the study of the effect of the Sb concentration and of the wire diameter on the semimetallic or semiconducting phase of BiSb alloy nanowires, we now examine the corresponding effect of the Sb concentration and the film thickness on the properties of BiSb alloy films. A band structure phase diagram is calculated, giving the details on the dependence of the relative band edge position on the film thickness and the Sb concentration. This phase diagram gives a first hand guideline for choosing the film thickness and the Sb concentration to better improve the thermoelectric performance of BiSb alloy films.

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Correspondence to Y. Tang Ming.

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Ming, Y.T., Mildred, S.D. A Band Structure Phase Diagram Calculation of 2D BiSb Films. MRS Online Proceedings Library 886, 405 (2005). https://doi.org/10.1557/PROC-0886-F04-05

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