arXiv subjects

Byungki Ryu

Publications and source records attributed to Byungki Ryu.

25 records · Page 2Linked to original sources

arXiv2018

A micromechanics-based analytical solution for the effective thermal conductivity of composites with orthotropic matrices and interfacial thermal resistance

We obtained an analytical solution for the effective thermal conductivity of composites composed of orthotropic matrices and spherical inhomogeneities with interfacial thermal resistance using a micromechanics-based homogenization. We derived the closed form of a modified Eshelby tensor as a function of the interfacial thermal resistance. We then predicted the heat flux of a single inhomogeneity in the infinite media based on the modified Eshelby tensor, which was validated against the numerical results obtained from the finite element analysis. Based on the modified Eshelby tensor and the localization tensor accounting for the interfacial resistance, we derived an analytical expression for the effective thermal conductivity tensor for the composites by a mean-field approach called the Mori-Tanaka method. Our analytical prediction matched very well with the effective thermal conductivity obtained from finite element analysis with up to 10% inhomogeneity volume fraction.

cond-mat.mtrl-sci↗

arXiv2017

Work Function of Bismuth Telluride: First-Principles Approach

First-principles approach is demonstrated to calculate the work function of Bi2Te3. The reference potential and the vacuum energy levels are extracted from the Bi2Te3 (0001) surface structure using the reference potential method based on the density functional theory. The one-shot GOWO many-body perturbation theory is used to place the bulk band edge energies with respect to the reference level and the vacuum energy. At last, the work function of 5.301 - 5.131 eV is predicted for Bi2Te3 (0001) surface and compared to various elements.

cond-mat.mtrl-sci↗

arXiv2017

Thermoelectric power factor of Bi-Sb-Te and Bi-Te-Se alloys and doping strategy: First-principles study

By performing first principles calculations combined with Boltzmann transport equations, we calculate the thermoelectric power factor (PF) of Bi-Sb-Te and Bi-Te-Se ternary alloys as a function of alloy composition ratio, carrier concentration, and temperature. The point defect formation energy calculations also perform to search potential n-type dopant candidates in ternaries.

cond-mat.mtrl-sci↗

arXiv2016

Prediction of Band Structure of $Bi_2Te_3$-related Binary and Ternary Thermoelectric Materials

Density functional calculations have performed to study the band structures of $Bi_2Te_3$-related binary ($Bi_2Te_3$, $Sb_2Te_3$, $Bi_2Se_3$, and $Sb_2Se_3$) and $Sb$/$Se$ doped ternary compounds [$(Bi_{1-x}Sb_x)_2Te_3$ and $Bi_2(Te_{1-y}Se_y)_3$]. It is found that the band gap can be increased by $Sb$ doping and it is monotonically increased by $Se$ doping. In ternary compounds, the change of the conduction band structure is more significant, as compared to the change of valence band. The band degeneracy of valence band maximum is maintained to be 6 in binaries and ternaries. However, as going from $Bi_2Te_3$ to $Sb_2Te_3$ ($Bi_2Se_3$), the degeneracy of conduction band minimum is reduced from 6 to 2(1). Based on the results of band structures, we suggest the suitable stoichiometries of ternary compounds for high thermoelectric performance.

cond-mat.mtrl-sci↗

arXiv2016

Hybrid-Density Functional Theory Study on Band Structures of Tetradymite-Bi2Te3, Sb2Te3, Bi2Se3, and Sb2Se3 Thermoelectric Materials

The low energy band structure near the band gap determines the electrical performance of thermoelectric materials. Here, by using the hybrid-density functional theory (hybrid-DFT) calculations, we calculate the low energy band structure of Bi2Te3, Sb2Te3, Bi2Se3 and Sb2Se3 in tetradymite phase. We find that the band structure characteristics are very sensitive the selection of the exchange energy functional. The predictability of the band gaps and band degeneracies is not enhanced in hybrid-DFT calculations, as compared to DFT calculations. The poor prediction of low energy band structures is originated from the poor prediction of interlayer distances and the high structure sensitivity on the band gap. We conclude that the hybrid DFT calculations are not superior to DFT calculations when predicting band structures of tetradymite Bi2Te3, Sb2Te3, Bi2Se3 and Sb2Se3 thermoelectric materials.

cond-mat.mtrl-sci↗

arXiv2015

Defects responsible for abnormal n-type conductivity in Ag-excess doped PbTe thermoelectrics

We find that Ag-interstitial ($Ag_I$) acts as an electron donor and plays an important role in Ag-excess doped polycrystalline PbTe thermoelectric materials. When Ag is heavily doped in PbTe, the neutral (Ag-Ag) dimer defect is formed at the Pb-site and the environment becomes Pb-rich/Te-poor condition. Then the positively ionized Ag interstitial ($Ag_I^+$) defect becomes the major defect under Pb-rich condition. Due to the small formation energy and small diffusion barrier of $Ag_I^+$, Ag can be easily dissolved into the PbTe matrix. The temperature behavior of the Ag defect formation energy well explains the $Ag_I^+$ solubility, the electron carrier generation, and the increasing electrical conductivity in Ag-excess doped polycrystalline PbTe at high temperature. This abnormal doping behavior by forming interstitial defects is also found for Au-doped PbTe.

cond-mat.mtrl-sci↗

arXiv2010

O-vacancy as the origin of negative bias illumination stress instability in amorphous In-Ga-Zn-O thin film transistors

We find that O-vacancy (Vo) acts as a hole trap and play a role in negative bias illumination stress instability in amorphous In-Ga-Zn-O thin film transistors. Photo-excited holes drifted toward the channel/dielectric interface due to small potential barriers and can be captured by Vo in the dielectrics. While Vo(+2) defects are very stable at room temperature, their original deep states are recovered via electron capture upon annealing. We also find that Vo(+2) can diffuse in amorphous phase, including hole accumulation near the interface under negative gate bias.

cond-mat.mtrl-sci↗