arXiv subjects

Sung Gu Kang

Publications and source records attributed to Sung Gu Kang.

4 recordsLinked to original sources

arXiv2026

Predicted High $n$-Type $zT$ and Ultralow Lattice Thermal Conductivity in A$_2$AgIrCl$_6$ (A = Cs, Rb)

A useful thermoelectric device must impede heat flow without impeding charge transport. Here, we examine how closely cubic Cs$_2$AgIrCl$_6$ and Rb$_2$AgIrCl$_6$ approach this balance using first-principles calculations of structural stability, chemical bonding, elastic response, lattice dynamics, and scattering-resolved carrier transport. Both materials satisfy the cubic elastic-stability criteria, and neither harmonic phonon spectrum contains an imaginary mode. Replacing Cs with Rb mainly exerts chemical pressure: the lattice contracts by 1.34\% and the Ag--Cl and Ir--Cl bonds strengthen, whereas the band-edge topology changes little. HSE06 calculations including spin--orbit coupling yield direct X-point gaps of 1.597 and $1.637\,\mathrm{eV}$ for Cs$_2$AgIrCl$_6$ and Rb$_2$AgIrCl$_6$, respectively. The three symmetry-equivalent X valleys have light electron masses of $0.43$--$0.57\,m_0$, whereas the hole masses span $2.10$--$4.68\,m_0$. For Cs$_2$AgIrCl$_6$ and Rb$_2$AgIrCl$_6$, respectively, the modified Debye--Callaway model gives lattice thermal conductivities of 0.346 and $0.428\,\mathrm{W\,m^{-1}\,K^{-1}}$ at 300 K, decreasing to 0.118 and $0.150\,\mathrm{W\,m^{-1}\,K^{-1}}$ at 800 K. Treating acoustic-deformation-potential, ionized-impurity, and polar-optical-phonon scattering with AMSET gives peak $n$-type $zT$ values of 2.81 and 2.36 at 800 K near $6\times10^{19}\,\mathrm{cm^{-3}}$. This response arises from the convergence of light, valley-degenerate electrons, intermediate doping, and weak lattice heat transport rather than from a single exceptional coefficient. The predicted values are experimentally testable targets, contingent on retaining the cubic phases and controlled electron doping at elevated temperatures.

cond-mat.mtrl-sci↗

arXiv2026

Distorted polyhedral architecture enabled high thermoelectric performance of columnar double halide perovskites Cs2AgPdCl5 and Cs2AgPtCl5

We investigate the thermoelectric properties of two newly synthesized columnar double halide perovskites Cs$_2$AgPdCl$_5$ and Cs$_2$AgPtCl$_5$. These materials accommodate a distorted local polyhedral architecture with tetrahedral symmetry compared to traditional double halide perovskites. By employing density functional theory along with the semiclassical transport model, we have analyzed the electronic and transport properties of these materials. Our results show that at 800 K, the largest figure of merit ($zT$) is 1.30 (0.86) for p-type (n-type) Cs$_2$AgPdCl$_5$ and 0.87 for n-type Cs$_2$AgPtCl$_5$ at doping concentrations of $1.94 \times 10^{20}$ ($3.76 \times 10^{19}$) cm$^{-3}$ and $3.52 \times 10^{19}$ cm$^{-3}$, respectively. Remarkably, a very low doping concentration is required to achieve a high $zT$, setting these materials apart from others in this field. Our calculations demonstrate that Cs$_2$AgPdCl$_5$ benefits from the presence of conduction and valence band valleys near the band edges; however, the flat bands present in the valence band of Cs$_2$AgPtCl$_5$ do not improve its thermoelectric performance. Among these systems, hole doping in Cs$_2$AgPdCl$_5$ has shown remarkable thermoelectric performance. Interestingly, the local octahedral distortions present in these perovskites contribute to a marked reduction in the lattice thermal conductivity to 0.27 W/mK in Cs$_2$AgPtCl$_5$ and 0.20 W/mK in Cs$_2$AgPdCl$_5$ by causing enhanced phonon scattering, further improving the thermoelectric figure of merit. This drop in thermal conductivity, combined with the favorable electronic properties, underscores the potential use of these materials for applications in highly efficient thermoelectric devices.

cond-mat.mtrl-sci↗

arXiv2021

Ab-initio investigations for Structural, Mechanical, Optoelectronic, and Thermoelectric properties of Ba2SbXO6 (X=Nb, Ta) compounds

We report the structural, mechanical, electronic, optical, thermoelectric properties and spectroscopic limited maximum efficiency (SLME) of oxide double perovskite structure Ba2SbNbO6 and Ba2SbTaO6 compounds. All the investigations were performed through the first-principles density functional theory (DFT). The obtained values for the elastic constants reveal the mechanical stability of the studied compounds. The calculated data of bulk modulus (B), shear modulus (G), and Young's modulus (E) for Ba2SbTaO6 are found to be greater than those of Ba2SbNbO6. The ratio of Bulk to shear ratio (B/G) shows that Ba2SbNbO6 and Ba2SbTaO6 are ductile. The computed electronic band structure reveals the semiconducting nature of both compounds. We have also studied the electron relaxation time-dependent thermoelectric properties, such as Seebeck coefficient, thermal conductivity, electrical conductivity, thermoelectric power factor, and the figure of merit as a function of chemical potential at various temperatures for p-type and n-type charge carriers. The high absorption spectra and good figure of merit (ZT) reveal that both the studied compounds, Ba2SbXO6 (X = Nb, Ta) are promising materials for photovoltaic and thermoelectric applications. The calculated SLME of 26.8% reveals that Ba2SNbO6 is an appealing candidate for single-junction solar cells.

cond-mat.mtrl-sci↗

arXiv2019

Investigating Polaron Formation in Anatase and Brookite TiO2 by Density Functional Theory with Hybrid-Functional and DFT + U Methods

Anatase and brookite are robust materials with enhanced photocatalytic properties. In this study, we used density functional theory (DFT) with a hybrid functional and the Hubbard on-site potential methods to determine electron and hole polaron geometries for anatase and brookite and their energetics. Localized electron and hole polarons were predicted not to form in anatase using DFT with hybrid functionals. In contrast, brookite formed both electron and hole polarons. The brookite electron-polaronic solution exhibits coexisting localized and delocalized states, with hole polarons mainly dispersed on two-coordinated oxygen ions. The Hubbard on-site potential testing over the wide range of 4 eV to 10 eV revealed that brookite polarons are formed at 6 eV, while anatase polarons are formed at 8 eV. The brookite electron polaron was always localized on a single titanium ion under the Hubbard model, whereas the hole polaron was dispersed over four oxygen atoms, consistent with the hybrid DFT studies. The anatase electron polarons were dispersed at lower on-site potentials but were more localized at higher potentials. Both methods predict that brookite has a higher driving force for the formation of polarons than anatase.

cond-mat.mtrl-sci↗