Effect of hybrid density functionals on half–Heusler LiZnX (X = N, P and As) semiconductors: potential materials for photovoltaic and thermoelectric applications

Abstract

We have examined structural, electronic, optical and thermoelectric properties of α phase of half–Heusler materials LiZnX (X = N, P & As) using first-principles calculation based on density functional theory followed by semi-classical Boltzmann theory using linearized augmented plane wave (LAPW) technique employing hybrid functionals. The band gap of LiZnX (X = N, P & As) is 1.91 eV, 2.04 eV and 1.51 eV correspondingly; which is in best agreement with available theoretical and experimental statistics. The optical parameters for example, dielectric constant, refractive index, optical conductivity, reflectivity and absorption parameter have been computed. We have also computed transport properties for example, Seebeck coefficient, thermal conductivity, electrical conductivity, power factor (P.F.) and figure of merit (ZT) at three distinct temperatures 300 K, 550 K and 800 K. A detailed comparison between calculated results and earlier available data shows that these compounds are potential photovoltaic in the visible and near-infrared regions; while they block the harmful ultraviolet radiation and hence may be successfully used for optoelectronic devices and as a shield for UV radiation. Also, these compounds have been detected as potential candidates for thermoelectric applications.

First-principles calculations of inherent properties of Rb based state-of-the-art half-Heusler compounds: promising materials for renewable energy applications

“…To know about the response of materials of our interest for the incident radiation, we have examined dielectric tensor e w . ( ) Other residual optical properties can be calculated with the help of e w 1 ( )and e w 2 ( ) [56]. For the equilibrium structure of the considered compounds, the optical parameters have been calculated for the growing energy of the incident EM radiation ranging from 0-14 eV by using TB-mBJ approach and presented in figures (8)(9)(10)(11).…”

Ab-Initio Calculations of Structural, Optoelectronic, Thermoelectric, and Thermodynamic Properties of Mixed-Halide Perovskites RbPbBr3−xIx (x = 0 to 3): Applicable in Renewable Energy Devices

“…These can be computed from the direct interband transitions between valence and conduction band states. 28,29 The ε ω ( ) is related to the polarization of the material when subjected to an electric field. It depends on the DOS, electric polarizability, and the presence of free charges or ions in the material.…”

Emerging potential photovoltaic absorber hybrid halide perovskites ( CH 3 CH 2 NH 3 PbX 3 ; X = Br, Cl) materials: an ab‐initio calculation

“…The value of ε ( ω ) measures the response of the material to the incident electromagnetic radiation. The standard relations have been employed to compute all optical parameters relevant to PV applications 42‐44 …”

“…The standard relations have been employed to compute all optical parameters relevant to PV applications. [42][43][44] The dependence of the ε 1 (ω) and ε 2 (ω) on the energy of the incident photon is displayed in Figure 5A,B, respectively. From the plot, the respective values of static dielectric constant, that is, ε 1 (0) of the materials EPBr and EPCl are found to be 4.50 and 3.80, respectively.…”