Temperature Dependence Of Transport Properties Research Articles

Modeling temperature-dependent transport properties in dissipative particle dynamics: A top-down coarse-graining toward realistic dynamics at the mesoscale.

Dissipative particle dynamics (DPD) is a widespread computational tool to simulate the behavior of soft matter and liquids in and out of equilibrium. Although there are many applications in which the effect of temperature is relevant, most of the DPD studies have been carried out at a fixed system temperature. Therefore, this work investigates how to incorporate the effect of system temperature variation within the DPD model to capture realistic temperature-dependent system properties. In particular, this work focuses on the relationship between temperature and transport properties, and therefore, an extended DPD model for transport properties prediction is employed. Transport properties, unlike the equilibrium properties, are often overlooked despite their significant influence on the flow dynamics of non-isothermal mesoscopic systems. Moreover, before simulating the response of the system induced by a temperature change, it is important to first estimate transport properties at a certain temperature. Thus here, the same fluid is simulated across different temperature conditions using isothermal DPD with the aim to identify a temperature-dependent parametrization methodology, capable of ensuring the correctness of both equilibrium and dynamical properties. Liquid water is used as a model system for these analyses. This work proposes a temperature-dependent form of the extended DPD model where both conservative and non-conservative interaction parameters incorporate the variation of the temperature. The predictions provided by our simulations are in excellent agreement with experimental data.

Metrology for reliable fuel consumption measurements in the maritime sector

Reliable fuel consumption measurements play an essential role in the maritime sector whether for emission determinations or the use of novel fuels. A verification of the performance of flow meters used for fuel consumption determination under realistic conditions is thus of interest. Apart from the influence of the pressure- and temperature-dependent transport properties of the fuels, a characterization of the measurement performance under dynamic fuel consumption is of relevance. Traceable metrological infrastructure and procedures, which will enable an evaluation of the measurement performance of flow meters in this regard, are being developed in the scope of the EMPIR project “Safest” (20IND13). A consumption profile of a ferry navigating in a harbour serves as basis. In addition to the measurement accuracy under dynamic conditions, first investigations of the performance of flow meters are carried out in terms of fluid temperature and fuel transport properties for the example of spindle screw meters.

Computations on platinum based ternary ferromagnetic half metals for spin valve diodes and green energy technology based thermoelectric

The ab initio method commonly known as wavefunction method is used to calculate the structural, mechanical, electronic, magnetic, lattice dynamical and thermoelectric properties of the half metallic half-Heusler alloys VPtZ (Z = Si, Ge, Sn). The equilibrium lattice constants and corresponding ground state energies of the studied alloys are computed in stable ferromagnetic γ-phase with a cubic structure. The electronic properties suggest that the compounds are half metals with indirect band gap having the band energies of 1.02 eV, 1.04 eV and 0.9 eV for VPtSi, VPtGe and VPtSn, respectively, in the spin down channel. The materials have spin magnetic moment of 1 μB, suggest that the materials are suitable for making spintronic devices such as spin valve diodes. Temperature dependent heat transport properties were studied by using classical Boltzmann theory. The materials have high power factor at high temperatures. Thermoelectric performance of the materials is calculated between the temperature range 100–1200 K respectively. The obtained thermoelectric figure of merit for p-type VPtSi, VPtGe and VPtSn are 0.4, 0.7 and 0.3, respectively, at 1200 K. Similarly, the figure of merit obtained for n-type VPtSi, VPtGe and VPtSn are 0.41, 0.75 and 0.3, respectively, at the same temperature. The favourable energy and spin transport properties of these alloys show that they are the potential candidates as thermoelectric for heat energy harvesting and spintronic for magneto electronics applications.

Crystallographic dependence of the electrical transport mechanism in La-Mn-O thermosensitive thin films

Bimetallic oxide materials with amorphous state usually exhibit singular peculiarities due to their periodic disorder structure, implying great potential applications as high-performance electronic devices. In this report, La-Mn-O thin films with different crystallographic features (amorphous and polycrystalline) were deposited on Si (100) substrates using magnetron sputtering method. The as-deposited thin films were successfully convert from the amorphous state to the polycrystalline state by tuning the post-annealing temperatures. X-ray diffraction (XRD) confirmed that La-Mn-O was amorphous at annealing temperatures of 500 °C, while the films were polycrystalline at higher annealing temperatures (600 °C and 700 °C). Scanning electron microscopy (SEM) and high-magnification transmission electron microscopy (HRTEM) distinguished the microscopic features of LaMnO3 thin films in polycrystalline and amorphous states. The effects of annealing temperatures and structural disorder on the temperature-dependent electrical transport properties of La-Mn-O thin films are investigated. The resistance-temperature relationship curves of both polycrystalline and amorphous films show negative temperature coefficient behavior, and the amorphous films follow more than one conduction mechanism. Results show that the electrical transport of the crystalline La-Mn-O films is mainly controlled by thermal activation mechanism, while the electron transport behavior of the amorphous film is simultaneously influenced by thermal activation and Mott VRH variable range hopping conduction.

Temperature dependent magnetic and electrical transport properties of lanthanum and samarium substituted nanocrystalline nickel ferrite and their hyperthermia applications

Structural, optical, temperature dependent magnetic and electrical properties have been investigated for the nanocrystalline NiFe1.97RE0.03O4 (RE = La3+ and Sm3+) compound. Without any signs of a secondary REFeO3 phase, the Rietveld refinement reveals a single-phase spinel structure possessing cubic symmetry for current samples. The decrease in lattice constant has been observed as a result of RE ions substitution. The TEM micrographs reveal nanosized particles with an average size of 35 ± 3 nm and 32 ± 3 nm for La3+ and Sm3+ substituted samples. EDX spectra of both samples show good compositional homogeneity. HRTEM micrographs of both samples show well resolved lattice fringes and their inter-planar spacing matches with that obtained from the Rietveld analysis of the XRD patterns. The concentration of Fe2+ and Fe3+ ions has been estimated from the XPS spectra analysis and it is found to be ∼ 22% and 78% for NiFe1.97La0.03O4 and, 20% and 80% for NiFe1.97Sm0.03O4 compound. The optical energy band gap for rare earth substituted samples is found to be more than that of pure nickel ferrite. The value of saturation magnetization (Ms) and magneto-crystalline anisotropy constant (K1) estimated from the “Law of Approach to Saturation” equation for rare earth substituted samples are found to be less than that of pure nickel ferrite. However, an enhanced value of coercivity has been observed with RE substitution. ZFC (zero field cooling) and FC (field cooling) DC magnetization curves measured at 100 Oe in the temperature range of 60–400 K reveal a combination of weak and intermediate forms of magnetic interaction between the particles for both samples. Temperature dependent analysis of saturation magnetization and coercivity employing modified Bloch’s law and Kneller’s relation supports the nanomagnetic behavior of both samples. Under an AC magnetic field of 14.92 kA/m and frequency 337 kHz, the SAR and ILP values have been found to be ∼ 331 W/g and 4.22 nHm2/kg for NiFe1.97La0.03O4 and, ∼ 241 W/g and 3.21 nHm2/kg for NiFe1.97Sm0.03O4. The dielectric relaxation data have been analyzed at various temperatures ranging from 40 to 300 0C over the frequency range 100 Hz-1 MHz using electrical impedance spectroscopy. The dielectric constant for rare earth substituted samples is found to be more and their AC conductivity is observed to be less than that of pure nickel ferrite. The analysis of temperature dependent AC conductivity employing Jonscher’s power law suggests that the charge carrier’s conduction mechanism of both samples follows the small polaron hopping mechanism below 200 0C, thereafter; it follows the correlated barrier hopping mechanism. The activation energy estimated by imaginary impedance spectra is found to be 0.411 eV and 0.398 eV for NiFe1.97La0.03O4 and NiFe1.97Sm0.03O4 which is more than that of pure nickel ferrite. The Cole-Cole plots at different temperatures suggest the presence of non-Debye-type relaxation. The modeling of Cole-Cole plots with equivalent circuits for both samples confirms the contribution of both grain and grain boundary in electrical conduction. The estimated stretching exponential factor by fitting the modified KWW (Kohlrausch-Williams-Watts) equation to the imaginary modulus curve reveals relatively more dipole-dipole interaction in NiFe1.97Sm0.03O4 than that of the La3+ substituted sample.

Theoretical study on the origin of anomalous temperature-dependent electric resistivity of ferromagnetic semiconductor

Employing Korringa–Kohn–Rostoker Green’s function methodology, our investigation elucidates the previously obscure origins of the anomalous temperature-dependent electrical resistivity behavior of (Ga,Mn)As ferromagnetic semiconductors. Phonon and magnon excitations induced by temperature effects are addressed via the coherent potential approximation, while the Kubo–Greenwood formula is employed to compute transport properties. Consequently, the anomalous temperature-dependent electrical resistivity arising from the ferromagnetic–paramagnetic transition is successfully replicated. Our examination of electronic structures and magnetic interactions reveals pivotal roles played by antisite defects and interstitial Mn atoms in governing this behavior. As this approach enables both the estimation of temperature-dependent transport properties and the assessment of underlying mechanisms from a microscopic standpoint, it holds significant potential as a versatile tool across diverse fields.

Contribution to modeling hydrogen permeation and thickness optimization in blow molded plastic liners for on-board compressed hydrogen tanks

Blow molded plastic liners (BMPLs) for on-board Type IV compressed gaseous hydrogen (CGH2) storage tanks consist of a high-molecular-weight polymer wall that serves as a permeation layer for hydrogen gas. This paper presents the latest numerical model integrated in the Blow View software for predicting the hydrogen permeation in a BMPL. The prediction model is based on Fick's solution-diffusion laws, with pressure and temperature dependent transport properties, for steady/unsteady state permeation regimes through a polymeric wall. An overview of key simulation results for an industrial BMPL for a CGH2 tank, as well as the adopted methodology addressing the challenge to optimize the wall thickness for light weighting and permeability performance, are also presented.

High-subsonic boundary-layer flows of an organic vapour

Boundary layers of Novec649, a low-global-warming potential fluid of interest for low-grade heat recovery, are investigated numerically by means of linear stability theory, direct numerical simulation (DNS) and large-eddy simulations (LES). This organic vapour is of interest in organic Rankine cycle (ORC) turbines and realistic thermodynamic conditions are selected. Under these conditions, the vapour behaves as a dense gas and, due to its high molecular complexity, real-gas effects occur. In addition, the fluid exhibits large and highly variable heat capacities and density- as well as temperature-dependent transport properties. More specifically we report the first direct and LES of transitional and turbulent boundary layers of Novec649 at high-subsonic conditions$M=0.9$. A controlled transition is performed by using oblique modes determined by linear stability theory extended to dense gases. An oblique-type transition is obtained as in low-speed air flows, where sinuous streaks develop by the lift-up mechanism and break down into turbulence. In the turbulent state, the profiles of dynamic flow properties (velocities, turbulent intensities, turbulent kinetic energy budgets) are little affected by the gas properties and remain very close to incompressible DNS, despite the high-subsonic flow speed. The fluctuations levels for thermodynamic properties have been quantified with respect to air flows. Notwithstanding a drastic reduction, genuine compressibility effects are present. For example, the fluctuating Mach number and the acoustic mode are characteristic of high-speed flows. The influence of forcing frequency and amplitude on the established turbulent state has been investigated using LES. An analysis of integral quantities shows a slow relaxation towards a canonical equilibrium turbulent state for all cases due to the high Reynolds numbers typical of dense gas flows. Overall the present DNS constitutes a valuable reference not only for forthcoming experiments but also for future studies of free-stream transition and loss mechanisms in ORC turbines.

Correlation between charge transport and lattice dynamics in La- and Y-doped Ca2MnO4 perovskites

Transition metal oxides exhibit fascinating physical phenomena and hold potential for next-generation electronic devices; therefore, fundamental understanding of their conduction mechanisms is of prime technological importance. We investigate charge transport kinetics and elastic behavior of bulk polycrystalline Ca2-xRxMnO4 oxides, where R = Y or La and 0.01 ≤ x ≤ 0.20. Analysis of temperature dependent electronic transport properties considering the nearest neighbor small polaron hopping model in combination with first-principles calculations of elastic properties indicates tight correlation between charge transport and lattice elasticity. We find that the polaron hopping energies of Y-doped compounds are lower than their La-doped counterparts, and attain minimum values of 60 and 73 meV, respectively. This is associated to softening of interatomic bonds, which is more pronounced for Y-doping compared to La-doping. This is corroborated by a fundamental model for elastically isotropic materials, indicating that the elastic energy induced by small polarons corresponds with the measured polaron hopping energies. Accordingly, the lattice shear and Young moduli, sound velocities and Debye temperatures calculated for Y-doped cells are smaller than for La-doped ones. The non-monotonous dependence of hopping energies on dopant concentration is explained in terms of polaron-polaron separation and mutual electrostatic interactions across the Mn+3-O-Mn+4 conduction path. Our study shows how charge carrier dynamics are strongly coupled with elastic properties, implying that the latter can be used to predict charge carrier mobility in oxide semiconductors.

Effect of synthesis temperature on the charge transport properties of poly(3-methylthiophene) devices

Low temperature-dependent I-V measurement was adopted to investigate an insight into the effect of synthesis temperature on the field and temperature-dependent charge transport properties of electrochemically polymerized poly(3-methylthiophene) devices. Devices having different doping levels were fabricated at two different temperatures, one at room temperature (25oC) and another at a lower temperature (5oC). The transport mechanism in the devices were studied in the temperature range 40 K to 300 K. Our studies revealed that trap controlled space charge limited conduction (TCSCLC) mechanism dominated the transport mechanism at higher temperature(T>200K) and changed to field dependent mobility model at lower temperature(T<200K). It was observed that the synthesis temperature influenced the transport parameters. Devices prepared at low temperature showed an increase in resistivity and a corresponding decrease in the charge carrier mobility compared to those prepared at high temperature. Moreover, the distribution of the trap states in the devices was also affected by the synthesis temperature, with devices fabricated at low temperature exhibiting a wider trap state distribution.

Negative differential resistance effect and current rectification in WS2 nanotubes: A density functional theory study

Electronic properties of (n,0) zigzag tungsten disulfide WS2 nanotubes and transport properties of (7,0) zigzag nanotube heterojunction are investigated by utilizing non-equilibrium Green's function formalism (NEGF). The results reveal that inclusion of the spin-orbit (SO) coupling significantly reduces the value of the band gap about 15.52\\%. Additionally, strong negative differential resistances take place in voltage regions between −0.2 and −0.4 V as well as between −0.5 and −0.6 V. Moreover, temperature dependent transport properties are elaborately investigated in this work. The results show that, as the temperature increases to 600 K the stronger negative differential resistance occurs in both positive and negative bias voltages. Finally, a reasonably large degree of rectification ratio can be established. Our analysis can provide a comprehensive perspective on the NDR effect and current rectification in WS2 nanotubes and can be used as a beneficial guide for future designing of novel logical and nanoelectronic and spintronic devices.

Tensile strain as an efficient way to tune transport properties of Graphdiyne/Borophene hetero-bilayers; a first principle investigation

Thermoelectric materials have attracted much attention due to their crucial role in heat conversion and cooling applications. Transport properties effectively conduct thermoelectricity efficiency, and therefore, many studies have particularly focused on enhancing these features. In the present study, through periodic density functional theory combined with semi-classical transport formulations, the influence of strain on thermoelectric characteristics of Graphdiyne/Borophene hetero-bilayers has been investigated. Based on mechanical properties data, we have shown that bilayer construction causes an increase in the ultimate stress of constituent monolayers. The maximum strain that each hetero-bilayer can withstand is determined by using stress-strain behavior. Among the studied hetero-bilayers, GBS0 has the most value of Young’s modulus [1,2] under equibiaxial strain. Temperature-dependent transport properties of strained hetero-bilayers suggest strain as an efficient way to tune the thermoelectric behavior of hetero-bilayers. The introduction of uni- and biaxial strains affects the electrical and thermal conductivity of GBS0 and GBS1. Furthermore, the power factor and figure of merit, as the key elements of thermoelectric devices, can be significantly engineered under external tensions. The impact of tensile strain on the Seebeck effect is disclosed. Surprisingly, the studied hetero-bilayers can possess either positive or negative Seebeck coefficients under different modes of external strains. The present research extends the strain field, particularly in the rational design of thermoelectric devices.

Temperature-dependent electrical transport, Hall effect, and Seebeck properties of bulk chemically reduced graphene oxide with bipolar charge carrier materials

The temperature-dependent electrical transport, Hall effect, and Seebeck properties of bulk-reduced graphene oxide (rGO) prepared by a chemical reduction process were investigated in a temperature range of 310–475 K. The bulk rGO contained bipolar charge carriers with p-type to n-type switching at a temperature of 420 K. The materials illustrated a p-type characteristic in the temperature range of 310–420 K and n-type characteristic in the temperature range of 420–475 K. The charge transport mechanism was that of the graphene-derived 2D material in the p-type regime and governed by polaronic charge carriers.

Temperature dependent black phosphorus transistor and memory

We studied the temperature dependent transport properties and memory behaviour of ultrathin black phosphorus field-effect transistors. The devices show electrical conductance and field-effect mobility that decreases with the rising temperature. The field effect mobility, which depends also on the gate voltage sweep range, is 283 cm2V−1s−1 at 150 K and reduces to 33 cm2V−1s−1 at 340 K, when the voltage gate sweep range is 50 V. The transfer characteristics show a hysteresis width that increases with the temperature and is exploited to enable non-volatile memories with a wider programming window at higher temperatures.

Analysis of bubble dynamics and thermal destratification induced by gas bubbles in cylindrical liquid storage tanks

• OpenFOAM code is modified to incorporate temperature-dependent transport properties. • A new parameter to estimate the extent of the destratification is introduced. • The destratification index increased by 25.29% as the diameter ratio is increased. • Bubble in square pitch with p/d =4 gives higher effectiveness for thermal destratification. • The destratification index increased by 44.65% as the gravity ratio is increased. Thermal stratification is of great concern for liquid propellant storage tanks of space vehicles. The present study's primary objective is to better understand the bubble dynamics on thermal destratification, quantify the extent of destratification and propose a scheme for destratification. This study investigates the effect of different geometric parameters on the destratification of thermally stratified layers of liquid using the volume of fluid and interface compression method of OpenFOAM CFD code. The OpenFOAM code is modified to incorporate temperature-dependent fluid properties. Different values of bubble diameter, spacing between the bubbles, and arrangement of bubbles in triangular and square fashion with different pitches are considered. The effect of gravitational forces on thermal destratification is also reported. For all these cases, the effectiveness of thermal destratification is quantified in terms of the destratification index ( I d ). The average destratification index ( I davg ) value increased by 25.29% as the ratio of bubble diameter to tank diameter ( d/D ) increased from 0.10 to 0.16. When the pitch to bubble diameter ratio ( p/d ) of triangular and square arrangements is reduced from 8 to 4, the I davg increases by 14.59% and 22.97%, respectively. The average destratification index increased by 44.65% when the g/g e ratio changed from 0.3 to 3. These studies give an overall idea of the sparger design for getting the correct gas flow rate for thermal destratification within the liquid propellant storage tanks.

Preparation, transport and Na-storage properties of monoclinic – Na2FeSiO4 for Na-ion batteries

Na2FeSiO4 (NFS) is considered one of the promising cathode materials for rechargeable sodium-ion batteries (SIBs). In this work, the monoclinic phase of NFS is prepared for the first time by a polymer-assisted synthesis technique. The nano-sized NFS particles and pores/voids are characterized by field-emission scanning transmission electron microscopy (FE-SEM) and N2-adsorption/desorption analysis, respectively. The temperature-dependent transport properties of monoclinic (Pn) NFS are also studied by AC electrochemical impedance spectroscopy (EIS). Monoclinic NFS exhibits electrical conductivity of 2.2 (±0.01) × 10−6 S cm−1. The I-V measurement technique further verifies these results. Moreover, the activation energy obtained for this crystallographic phase is found to be 1.57 eV. The initial charge capacity is found to be 225 mAhg−1 at a current rate of 0.1C (13.5 mAg−1) in the voltage range of 1.5–4.2 V, which is closer to the theoretical capacity (∼276 mAhg−1) of NFS. Despite the better-conducting properties along with less activation energy, the monoclinic phase of NFS is not found to be cyclable for long-term cycling. The plausible reason for capacity fading in this phase of the NFS is discussed in detail.

X-ray photoelectron spectroscopy and temperature-dependent electrical transport properties of MnFe2O4-reduced graphene oxide nanocomposites

The reduced graphene oxide (rGO) sheets are assembled with MnFe2O4 (MFO) nanoparticles via an in-situ sol–gel autocombustion route to obtain MFO@rGO nanocomposites. The investigation of their structural and electrical properties is carried out through X-ray photoelectron spectroscopy (XPS) and impedance analyzer, respectively. XPS study discloses the presence of C, O, Fe, and Mn in the MFO@rGO composite, indicating the decoration of MnFe2O4 nanoparticles by rGO sheets. XPS study also reflects the mixed Fe3+/Fe2+ oxidation states of Fe and mixed Mn2+/Mn3+oxidation states of Mn in the composite. The highest value of ac conductivity (σac = 7.51 × 10−6 Ω−1 cm−1 at 1 MHz) at room temperature is obtained within the vicinity of the percolation threshold when rGO content is 20 wt%. The ac conductivity of composites increases with frequency up to 100 °C and then becomes independent of the frequency with a further increase in temperature. The impedance gradually decreases with temperature, revealing the occurrence of negative temperature coefficient of resistance effect in composites. The findings suggest that the MFO@rGO composites can be a potential nominee for the fabrication of electrodes for supercapacitors and flexible electronic devices of low resistance and high electrical conductivity for high-frequency applications.

Thermodynamics Properties and Internal Interactions of Ether-Group Functionalized Thiocyanate Ionic Liquid 1-(2-Methoxyethyl)-3-Methylimidazolium Thiocyanate and Its Mixtures with 1,4-Butyrolactone or Propylene Carbonate

In this paper, thermodynamic properties such as density, conductivity, and viscosity of an ether-based-functionalized ionic liquid (IL) 1-(2-methoxyethyl)-3-methylimidazole thiocyanate [MOEMIM][SCN] was measured at temperatures from (288.15 to 343.15) K and at atmospheric pressure (101 KPa). Then, the mixture systems blends of [MOEMIM][SCN] + 1,4-butyrolactone (GBL) or propylene carbonate (PC) were also prepared and measured over the whole composition range at the same temperature and pressure conditions. The Vogel–Fulcher–Tamman (VFT) equation was employed to describe the temperature dependence of transport properties (viscosity and conductivity). The Casteel–Amis four-parameter (C–A) equation was used to explain the mole fraction dependence of ILs on the electrical conductivity. From the experimental density and viscosity, the excess molar volume (VE) and viscosity deviation (Δη) were obtained, and fitting results of the Redlich–Kister (R–K) polynomial equation showed that the changes of the excess properties were reasonable for the mixtures. Combined with the COSMO–RS model based on DFT calculation, the intermolecular interaction situations of the mixture systems were evaluated. Further, the σ-profile can provide the computational aspect of specific interactions between molecules or between solvent through H-bond donors and H-bond acceptors.

Temperature-dependent transition of charge transport in core/shell structured colloidal quantum dot thin films: From Poole–Frenkel emission to variable-range hopping

Solution-processed core/shell quantum dot films are of great significance for light-emitting diodes. It is well known that the operation of core/shell quantum dot-based light-emitting diodes largely relies on charge transport. However, the charge transport mechanism in quantum dot films is still under debate and inconclusive. Herein, the temperature-dependent charge transport properties of light-emitting core/shell colloidal quantum dot thin films are characterized and analyzed across a wide temperature range, and the charge transport mechanism is studied. The results reveal that Poole–Frenkel emission conduction is applicable in the high-temperature range. With the decrease in the temperature, the measured current can be described by the Efros–Shklovskii variable-range hopping model. It is worth noting that, in both cases, trap states and disorders in the quantum dot film play a very important role in charge transport. These findings are of great importance for optimizing quantum dot light-emitting diodes and understanding the effects of charge transport on the device performance.

Study of optical and thermoelectric properties of double perovskites Cs2KTlX6 (X = Cl, Br, I) for solar cell and energy harvesting

The double perovskites have emerging optical properties and extensively studied solar cells and renewable energy. In this work, we have investigated the optical, electronic and transport properties of Cs2KTlX6 (X = Cl, Br, I) using density functional theory. The thermodynamic stability is determined from the calculation of enthalpy of formation and structural stability is probed by computing the tolerance factor. Energy-volume optimization graphs reveal that lattice constant increased (11.31–12.80 Å) and bulk modulus decreased (20.46–15.90 GPa) with the increasing size of halogens. The optical properties are computed using TB-mBJ which reveals direct bandgaps (3.10, 2.0, 0.96) eV for (Cl, Br, I). In addition, the dielectric constant, refractive index, and reflectivity has been discussed in detail in the energy range of 0–6 eV. The absorption bands are recorded in infrared, visible and ultraviolet regions for Cl, Br and I based DPs. The temperature and chemical potential dependent transport properties are computed using BoltzTrap code. The appropriate values of thermoelectric parameters with high figure of merit at room temperature show the potential of these DPs for thermoelectric applications.