Electronic structures and thermoelectric properties of La or Ce-doped Bi2Te3 alloys from first principles calculations

On the Influence of Rare Earth Dopants on Thermal Transport in Thermoelectric Bi2Te3 Compounds: An Ab Initio Perspective

“…As a result, an indirect band gap is formed with a conduction band edge along the L–Z direction and a valence band edge along the Z–Γ direction. These results are consistent with previous calculations . Careful analysis of the result of calculations compared to available experimental data (Table and Figure ) suggests that the GGA‐PBEsol functional provides the most adequate description of both electronic structure and bulk properties of Bi 2 Te 3 .…”

“…The same trend is observed for the calculated band structures. Whereas GGA‐rPBE and GGA‐BLYP functionals result in completely non‐physical band structure (Figure b,f), contradicting all available literature data, the other ones demonstrate reasonable E () dependences with realistic band gap ( E g ) values (Figure , Table ) close to the experimentally established E g = 0.13–0.16 . Emphasis should be put on the influence SOC on band structure and bulk properties of Bi 2 Te 3 .…”

“…Doping of Bi 2 Te 3 ‐based alloys with RE elements has been studied, featuring some effects on TE properties. Electronic transport properties may be either augmented or suppressed, so that the electrical conductivity and Seebeck coefficients balance each other and can be optimized for certain dopant concentration . RE dopants can serve as scattering centers of both charge carriers and phonons; the latter is desirable for thermal conductivity reduction.…”

High thermoelectric performance of (Bi1‐xPrx)2(Te0.9Se0.1)3 alloys prepared by high‐pressure sintering method

“…11 In addition to the new preparation methods, elements doping was also an effective way to improve TE performance of n-type Bi 2 Te 3 -based alloys. Among many dopants for n-type Bi 2 Te 3 -based alloys, rare earth elements were regarded as the most important dopants for achieving high ZT values, [12][13][14] so it was very important to understand the effect of rare earth elements on the crystal structure and TE properties of n-type Bi 2 Te 3 -based materials. However, n-type Bi 2 Te 3 -based alloys doped with rare earth elements prepared by HPS are seldom reported.…”

Phase Equilibria in the Tl4PbTe3-Tl9SmTe6-Tl9BiTe6 Section of the Tl-Pb-Bi-Sm-Te System

“…[4][5][6] Furthermore, a number of papers present the results of the study of interactions of the rare-earth elements with heavy elements chalcogenides. [7][8][9] Tl 5 Te 3 compound crystallizes in tetragonal structure (Sp.gr.I4/mcm, a = 8.930; c = 12.598 Å), 10,11 and has a number of ternary substitutional analogs of Tl 4 A IV Te 3 and Tl 9 B V Te 6 -type (A IV -Sn, Pb; B V -Sb, Bi), [12][13][14] which also possess a good thermoelectric performance. 15,16 Moreover, authors 17 A new thallium lanthanide tellurides of Tl 9 LnTe 6 -type (Ln-Ce, Nd, Sm, Gd, Tb, Tm) were found to be a new structural analog of Tl 5 Te 3 .…”