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Cu/Sb Codoping for Tuning Carrier Concentration and Thermoelectric Performance of GeTe-Based Alloys with Ultralow Lattice Thermal Conductivity
摘要： Pristine GeTe shows promising thermoelectric performance but is limited by the high carrier concentration (nH) from Ge vacancies and thermal conductivity. Herein, Cu/Sb was chosen as codopants to suppress the high nH and to decrease thermal conductivity. In this condition, a promising zT of ～1.62 under 773 K was acquired in the Ge0.85Te(CuSb)0.075 system proposed in this paper/work. Results show that as the dopant concentration increases, the power factor rises due to the reduction of the nH to ～1 × 1020 cm?3. Apart from this, the total thermal conductivity also declines from ～7.4 W m?1 K?1 to ～1.59 W m?1 K?1 originating from an ultralow lattice thermal conductivity, in which the multiscatter mechanism from grain boundaries and point defect disperses the frequency phonons di?erently. The ?ndings in this paper combine thermal and electronic strategies and lay the foundation to develop Pb-free thermoelectric materials.
关键词： multiscatter mechanism,Cu/Sb codoped GeTe,thermoelectric materials,ultralow lattice thermal conductivity,zT value,carrier concentration,Seebeck coefficient
更新于2025-11-14 17:03:37
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Elastic, electronic and thermoelectric properties of Sr3MN (M?= Sb, Bi) under pressure
摘要： We have performed first-principles calculations to study the structural, elastic, electronic and thermoelectric properties of Sr3MN (M = Sb, Bi) under pressure. The optimized lattice parameters are in good agreement with the available experimental and theoretical measurements. Brittle to ductile transition occurs at 15 GPa and the hardness of both compounds decreases with the increase of pressure. The band gap slightly reduces with pressure and both compounds exhibit semiconducting nature for TB-mBJ potential. The density of states increases slightly at the Fermi level. The inclusion of the spin-orbit coupling effect reduces the band gap of Sr3BiN. The calculated Seebeck coefficient for Sr3SbN and Sr3BiN at 15 GPa and 600 K are 257 and 142 μV/K, respectively. The calculated lattice thermal conductivity of both compounds decreases with the increase of pressure, as phonon scattering increased. The predicted thermoelectric figure of merit (ZT) for Sr3SbN and Sr3BiN at 15 GPa and 600 K are 0.71 and 0.63, respectively. The obtained thermoelectric properties at high pressure making them suitable for thermoelectric device applications.
关键词： Lattice thermal conductivity,Pressure effect,Thermoelectric properties,Electronic properties,Elastic properties
更新于2025-09-23 15:23:52
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Lattice thermal conduction in suspended molybdenum disulfide monolayers with defects
摘要： In this study, we investigated the effect of lattice defects comprising vacancies and boundaries on the lattice thermal conductivity (LTC), k p, of suspended molybdenum disulfide monolayers (MLs) over a wide temperature range (1 < T < 500 K). By using the phonon Boltzmann formalism, the acoustic phonons were considered to be scattered by the sample and grain boundaries, isotopic impurities, vacancies, and other phonons via Umklapp and normal (N-) processes. k p was evaluated using a modified Callaway model by considering the in-plane longitudinal acoustic and transverse acoustic phonons, and out-of-plane flexural acoustic phonon modes. We demonstrated the need to include the often neglected non-resistive N-processes when evaluating the LTC. Numerical calculations of the temperature dependence of the LTC for crystalline and polycrystalline MoS2 MLs showed the dominance of sample-dependent scattering mechanisms at low temperatures (T < 100 K) and of phonon-phonon scattering at higher temperatures, where the N-processes played an important role. The effects of vacancies and boundaries were to alter the behavior and suppress the magnitude of the LTC. The suppression due to vacancies was greater in crystalline MLs with specular surfaces and in polycrystalline MLs with larger grain sizes. The calculations compared well with recent thermal conductivity data obtained for polycrystalline samples. The need for further investigations is suggested.
关键词： MoS2 monolayer,grain boundary scattering,vacancy scattering,lattice thermal conductivity,N-process
更新于2025-09-23 15:23:52
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Electron and phonon transport properties of layered Bi <sub/>2</sub> O <sub/>2</sub> Se and Bi <sub/>2</sub> O <sub/>2</sub> Te from first-principles calculations
摘要： Recent experiments indicated that both layered Bi2O2Se and Bi2O2Te are promising thermoelectric materials with low thermal conductivities. However, theoretical study on the thermoelectric properties, especially the phonon transport properties, is rare. In order to understand the thermoelectric transport mechanism, we here investigate the electron and phonon transport properties by using the first-principles calculations combined with the Boltzmann transport theory. Our results indicate that both Bi2O2Se and Bi2O2Te are semiconductors with indirect energy gaps of 0.87 eV and 0.21 eV within spin–orbit coupling, respectively. Large Seebeck coefficient and power factor are found in the p-type than the n-type for both compounds. Low lattice thermal conductivities at room temperature are obtained, 1.14 W m?1 K?1 for Bi2O2Se and 0.58 W m?1 K?1 for Bi2O2Te, which are close to the experimental values. It is found that the low-frequency optical phonon branches with higher group velocity and longer lifetime also make a main contribution to the lattice thermal conductivity. Interestingly, the lattice thermal conductivity exhibits obvious anisotropy especially for Bi2O2Te. These results are helpful for the understanding and optimization of thermoelectric performance of layered Bi2O2Se and Bi2O2Te.
关键词： thermoelectric,Bi2O2Se,lattice thermal conductivity,Bi2O2Te,first-principles
更新于2025-09-04 15:30:14