Single- and Two-band Transport Properties Crossover in Bi2Te3 Based Thermoelectrics

doi:10.15541/jim20240165

Abstract

Abstract:

Based on Peltier effect, Bi₂Te₃-based alloy is widely used in commercial solid-state refrigeration at room temperature. The mainstream strategies for enhancing room-temperature thermoelectric performance in Bi₂Te₃focus on band and microstructure engineering. However, a clear understanding of the modulation of band structure and scattering through such engineering remains still challenging, because the minority carriers compensate partially the overall transport properties for the narrow-gap Bi₂Te₃ at room temperature (known as the bipolar effect). The purpose of this work is to model the transport properties near and far away from the bipolar effect region for Bi₂Te₃-based thermoelectric material by a two-band model taking contributions of both majority and minority carriers into account. This is endowed by shifting the Fermi level from the conduction band to the valence band during the modeling. A large amount of data of Bi₂Te₃-based materials is collected from various studies for the comparison between experimental and predicted properties. The fundamental parameters, such as the density of states effective masses and deformation potential coefficients, of Bi₂Te₃-based materials are quantified. The analysis can help find out the impact factors (e.g. the mobility ratio between conduction and valence bands) for the improvement of thermoelectric properties for Bi₂Te₃-based alloys. This work provides a convenient tool for analyzing and predicting the transport performance even in the presence of bipolar effect, which can facilitate the development of the narrow-gap thermoelectric semiconductors.

Key words: thermoelectric material, Bi₂Te₃-based alloy, two-band model, narrow-gap thermoelectric semiconductor

CLC Number:

TB64

MENG Yuting, WANG Xuemei, ZHANG Shuxian, CHEN Zhiwei, PEI Yanzhong. Single- and Two-band Transport Properties Crossover in Bi₂Te₃ Based Thermoelectrics[J]. Journal of Inorganic Materials, 2024, 39(11): 1283-1291.

Figures/Tables 6

Table 1 Parameters used in the two-band model for Bi2Te3 and Bi2Te2.7Se0.3

Parameter	Bi₂Te₃	Bi₂Te_2.7Se_0.3
E_g/eV	0.14^[24]	0.21^[24]
μ_{0,VB,300 K}/(cm²·V^-1·s^-1)	369	265
μ_{0,CB,300 K}/(cm²·V^-1·s^-1)	487	214
Ξ_VB/eV	11.5	12.5
Ξ_CB/eV	10	13.8
N_v,VB	6	6
N_v,CB	6	6
m_d*_,VB/m_e	1.06^{[24,40 -41]}	1.4^[42]
m_d*_,CB/m_e	1.06^[24,41]	1.4^{[43⇓⇓⇓⇓⇓-49]}
κ_{L,300 K}/(W·m^-1·K^-1)	-	0.9

Fig. 1 Crystal structure of Bi2Te2.7Se0.3

Fig. 2 XRD patterns of powder (a) and single crystal (b) specimens for Bi1.99Ag0.01Te3, Bi2Te2.7Se0.3 and Bi2Te2.697Se0.3I0.003

Fig. 3 Two-band model for n- and p-type Bi2Te3[24,40 -41] at room temperature Seebeck coefficient (a, c) and Hall mobility (b, d) along the in-plane direction with respect to the Hall coefficient and Hall carrier concentration; Colorful figures are available on website

Fig. 4 Two-band model for n- and p-type Bi2Te2.7Se0.3 at room temperature with different mobility ratios Seebeck coefficient (a, c) and Hall mobility (b, d) along the in-plane direction[42⇓⇓⇓⇓⇓⇓-49] (circles) and random-orientation[50⇓⇓-53] (stars) with respect to the Hall coefficient and Hall carrier concentration, respectively; Varying thicknesses of the lines represents two-band curves simulated with different ratios of mobility for conduction and valence bands; Colorful figures are available on website

Fig. 5 Room-temperature Seebeck coefficient (a), total thermal conductivity (b), power factor (c), and zT (d) for n- and p-type Bi2Te2.7Se0.3 (along the in-plane direction[42⇓⇓⇓⇓⇓⇓-49] and random-orientation[50⇓⇓-53]) as a function of electrical conductivity, along with the estimation by single-band (dashed lines) and two-band (solid lines) models Colorful figures are available on website

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Single- and Two-band Transport Properties Crossover in Bi₂Te₃ Based Thermoelectrics

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