George Yumnam

Bio: George Yumnam is an academic researcher from University of Missouri. The author has contributed to research in topics: Magnetic field & Spintronics. The author has an hindex of 4, co-authored 19 publications receiving 127 citations. Previous affiliations of George Yumnam include Indian Institute of Science.

High temperature thermoelectric properties of Zr and Hf based transition metal dichalcogenides: A first principles study

Abstract: We investigate the electronic and thermal transport properties of bulk MX2 compounds (M = Zr, Hf and X = S, Se) by first-principles calculations and semi-classical Boltzmann transport theory. The band structure shows the confinement of heavy and light bands along the out of plane and in-plane directions, respectively. This results in high electrical conductivity (σ) and large thermopower leading to a high power factor (S2σ) for moderate n-type doping. The phonon dispersion demonstrates low frequency flat acoustical modes, which results in low group velocities (vg). Consequently, lowering the lattice thermal conductivity (κlatt) below 2 W/m K. Low κlatt combined with high power factor results in ZT > 0.8 for all the bulk MX2 compounds at high temperature of 1200 K. In particular, the ZTmax of HfSe2 exceeds 1 at 1400 K. Our results show that Hf/Zr based dichalcogenides are very promising for high temperature thermoelectric application.

Coupling the High-Throughput Property Map to Machine Learning for Predicting Lattice Thermal Conductivity

Abstract: Low thermal conductivity materials are crucial for applications such as thermoelectric conversion of waste heat to useful energy and thermal barrier coatings. On the other hand, high thermal conduc...

High Thermoelectric Figure of Merit via Tunable Valley Convergence Coupled Low Thermal Conductivity in AIIBIVC2V Chalcopyrites

Abstract: Development of efficient thermoelectric materials requires a designing approach that leads to excellent electronic and phononic transport properties. Using first-principles density functional theory and semiclassical Boltzmann transport theory, we report unprecedented enhancement in electronic transport properties of AIIBIVC2V (group II = Be, Mg, Zn, and Cd; group IV = Si, Ge, and Sn; and group V = P and As) chalcopyrites via isoelectronic substitution. Multiple valleys in conduction bands, present in these compounds, are tuned to converge by substitution of group IV dopant. Additionally, this substitution improves the convergence of valence bands, which is found to have a direct correlation with the tetragonal distortion of these chalcopyrites. Furthermore, several chalcopyrite compounds with heavy elements such as Zn, Cd, and As possess low phonon group velocities and large Gruneisen parameters that lead to low lattice thermal conductivity. Combination of optimized electronic transport properties and lo...

Improving the optical and thermoelectric properties of Cs2InAgCl6 with heavy substitutional doping: a DFT insight

Abstract: The next-generation indium-based lead-free halide material Cs2InAgCl6 is promising for photovoltaic applications due to its good air stability and non-toxic behavior. However, its wide bandgap (>3 eV) is not suitable for the solar spectrum and hence reduces its photoelectronic efficiency for device applications. Here we report a significant bandgap reduction from 2.85 eV to 0.65 eV via substitutional doping and its effects on the optoelectronic and opto-thermoelectric properties from a first-principles study. The results predict that Sn/Pb and Ga and Cu co-doping will enhance the density of states significantly near the valence band maximum (VBM) and thus reduce the bandgap via shifting the VBM upward, while alkali metals (K/Rb) slightly increase the bandgap. A strong absorption peak near the Shockley–Queisser limit is observed in the co-doped case, while in the Sn/Pb-doped case, we notice a peak in the middle of the visible region of the solar spectrum. The nature of the bandgap is indirect with Cu–Ga/Pb/Sn doping, and a significant reduction in the bandgap, from 2.85 eV to 0.65 eV, is observed in the case of Ga–Cu co-doping. We observe a significant increase in the power factor (PF) (2.03 mW m−1 K−2) for the n-type carrier after Pb-doping, which is ∼3.5 times higher than in the pristine case (0.6 mW m −1 K−2) at 500 K.

Interplay of Structural and Bonding Characters in Thermal Conductivity and Born-Effective Charge of Transition Metal Dichalcogenides

Abstract: Thermal transport in a material is governed by anharmonicity of crystal potential, which depends on the type of interatomic interaction. Using first-principles calculations, we report that lattice thermal conductivity (κlatt) and its anisotropy (κx,y – κz) of transition metal dichalcogenides (TMDs) increase by orders of magnitude with the change of constituent metal atom from Zr/Hf to Mo/W. This unprecedented difference in κlatt is substantiated by lower phonon group velocity, and 4 times larger anharmonicity of Zr/Hf based TMDs compared to Mo/W based TMDs. The sign and the absolute value of the Born effective charges, which emerges from the ionicity of the bonds, are found to be different for these two classes of materials. This leads to a significant difference in their interlayer van der Waals (vdW) interaction strengths, which are shown to be inversely related to the anisotropy in κlatt.

Unsupervised word embeddings capture latent knowledge from materials science literature

Abstract: The overwhelming majority of scientific knowledge is published as text, which is difficult to analyse by either traditional statistical analysis or modern machine learning methods. By contrast, the main source of machine-interpretable data for the materials research community has come from structured property databases1,2, which encompass only a small fraction of the knowledge present in the research literature. Beyond property values, publications contain valuable knowledge regarding the connections and relationships between data items as interpreted by the authors. To improve the identification and use of this knowledge, several studies have focused on the retrieval of information from scientific literature using supervised natural language processing3-10, which requires large hand-labelled datasets for training. Here we show that materials science knowledge present in the published literature can be efficiently encoded as information-dense word embeddings11-13 (vector representations of words) without human labelling or supervision. Without any explicit insertion of chemical knowledge, these embeddings capture complex materials science concepts such as the underlying structure of the periodic table and structure-property relationships in materials. Furthermore, we demonstrate that an unsupervised method can recommend materials for functional applications several years before their discovery. This suggests that latent knowledge regarding future discoveries is to a large extent embedded in past publications. Our findings highlight the possibility of extracting knowledge and relationships from the massive body of scientific literature in a collective manner, and point towards a generalized approach to the mining of scientific literature.

Thermal management of LEDs: Package to system

Abstract: Light emitting diodes, LEDs, historically have been used for indicators and produced low amounts of heat. The introduction of high brightness LEDs with white light and monochromatic colors have led to a movement towards general illumination. The increased electrical currents used to drive the LEDs have focused more attention on the thermal paths in the developments of LED power packaging. The luminous efficiency of LEDs is soon expected to reach over 80 lumens/W, this is approximately 6 times the efficiency of a conventional incandescent tungsten bulb. Thermal management for the solid-state lighting applications is a key design parameter for both package and system level. Package and system level thermal management is discussed in separate sections. Effect of chip packages on junction to board thermal resistance was compared for both SiC and Sapphire chips. The higher thermal conductivity of the SiC chip provided about 2 times better thermal performance than the latter, while the under-filled Sapphire chip package can only catch the SiC chip performance. Later, system level thermal management was studied based on established numerical models for a conceptual solid-state lighting system. A conceptual LED illumination system was chosen and CFD models were created to determine the availability and limitations of passive air-cooling.

Machine-Learning-Assisted Accurate Band Gap Predictions of Functionalized MXene

Abstract: MXenes are two-dimensional (2D) transition metal carbides and nitrides, and are invariably metallic in pristine form. While spontaneous passivation of their reactive bare surfaces lends unprecedented functionalities, consequently a many-folds increase in number of possible functionalized MXene makes their characterization difficult. Here, we study the electronic properties of this vast class of materials by accurately estimating the band gaps using statistical learning. Using easily available properties of the MXene, namely, boiling and melting points, atomic radii, phases, bond lengths, etc., as input features, models were developed using kernel ridge (KRR), support vector (SVR), Gaussian process (GPR), and bootstrap aggregating regression algorithms. Among these, the GPR model predicts the band gap with lowest root-mean-squared error (rmse) of 0.14 eV, within seconds. Most importantly, these models do not involve the Perdew–Burke–Ernzerhof (PBE) band gap as a feature. Our results demonstrate that machin...

Thermoelectric properties of monolayer MSe2 (M = Zr, Hf): low lattice thermal conductivity and a promising figure of merit.

Abstract: Monolayer transition-metal dichalcogenides (TMDCs) MX2 (M = Mo, W, Zr, Hf, etc; X = S, Se, Te) have become well-known in recent times for their promising applications in thermoelectrics and field effect transistors. In this work, we perform a systematic study on the thermoelectric properties of monolayer ZrSe2 and HfSe2 using first-principles calculations combined with Boltzmann transport equations. Our results point to a competitive thermoelectric figure of merit (close to 1 at optimal doping) in both monolayer ZrSe2 and HfSe2, which is markedly higher than previous explored monolayer TMDCs such as MoS2 and MoSe2. We also reveal that the higher figure of merits arise mainly from their low lattice thermal conductivity, and this is partly due to the strong coupling of acoustic modes with low frequency optical modes. It is found that the figure of merits can be better optimized in n-type than in p-type. In particular, the performance of HfSe2 is superior to ZrSe2 at a higher temperature. Our results suggest that monolayer ZrSe2 and HfSe2 with lower lattice thermal conductivity than usual monolayer TMDCs are promising candidates for thermoelectric applications.

Emergence of high piezoelectricity along with robust electron mobility in Janus structures in semiconducting Group IVB dichalcogenide monolayers

Abstract: Piezoelectric nanomaterials have been emerging as flagship materials for harvesting nanoelectromechanical energy. Pristine, semiconducting 1T-MX2 (M = Zr and Hf; X = S, Se, and Te) monolayers are intrinsically centrosymmetric, and hence non-piezoelectric. This inversion symmetry is broken in their Janus monolayer (non-centrosymmetric) structures, leading to the emergence of a high degree of piezoelectricity in them. This brings along a new dimension in nanoscale piezoelectricity, as the origin of this piezoelectricity is predominantly ionic in nature, in contrast to the 1H-MoS2 monolayer, where it is of electronic character. DFT calculations reveal the piezoelectric coefficient (d22 = 4.68–14.58 pm V−1) in these Janus monolayers to be much higher than that in single layer 1H-MoS2 (d11 = 2.99 pm V−1). 9% uniaxial tensile strain applied along the arm-chair direction is found to raise d22 in HfSSe Janus monolayers to 123.04 pm V−1, which reaches the level of piezoelectric coefficients in the state-of-the-art perovskites. The major contribution of the ionic component to the piezoelectric coefficient is attributable to the predominance of ionic character in the interatomic bonds in these monolayers, which arises from the decoupled band edges, i.e., no hybridization between the band edge states (chalcogen-p and metal-d). Contrarily, 1H-MX2 (M = Mo and W; X = S, Se, and Te) monolayers with coupled band edges are held together mainly by covalent bonds, resulting in the dominance of electronic contribution to piezoelectricity. The nature of band edges causes a lower deformation potential for electrons in 1T Hf and Zr based dichalcogenide monolayers and their Janus structures with respect to 1H-MX2 (M = Mo and W; X = S, Se, and Te) monolayers. This induces a much higher electron mobility in the former than in 1H-MX2 (M = Mo and W; X = S, Se, and Te) monolayers. The carrier mobility calculated using Lang et al.'s formalism [Phys. Rev. B, 2016, 94, 235306] agrees well with the experimentally measured electron mobility. Our predictive findings underscore the imminent need to synthesize these 1T-MX2 semiconducting Janus structures to induce a high level of piezoelectricity together with robust electron mobility.