Optoelectronic and thermoelectric behavior of XIn₂Te₄ (X = Mg, Zn and Cd) for energy harvesting application; DFT approach

Abstract

The electronic, optical and thermoelectric properties of XIn2Te4 (X = Mg, Zn, Cd) spinels for energy harvesting device applications are discussed by simulation based wien2k code. The structural and thermodynamic stabilities of the cubic phase have been confirmed by negative enthalpy of formation. The band gap (1.51–1.20 eV) decreases with the increase in lattice constant as the cation change from Mg to Cd. Therefore, the optical properties are tunable and discussed in terms of the computed dielectric constant, refraction, optical conductivity and loss factor. The maximum absorption in the visible region suggests the studied spinels appropriate for solar cells and optoelectronic devices. The thermoelectric analysis reveals that the larger values of electrical conductivity, Seebeck coefficient and power factor improve the figure of merit.

Physical Properties of Sr2MWO6 (M=Ca, Mg) for Renewable Energy Applications

“…PF is obtained from multiplying the σ with S , which is one of the prominent components for evaluating a material's performance for TE applications. [ 31 ] PF rises as temperature goes up (see Figure 8c), and Sr 2 CaWO 6 and Sr 2 MgWO 6 have optimum PF values of 0.7253 and 0.8546 W m −1 K −2 s −1 at 800 K, respectively. The efficiency of thermocouples is assessed by the S , [ 31 ] which is the ratio of the .…”

“…[ 31 ] PF rises as temperature goes up (see Figure 8c), and Sr 2 CaWO 6 and Sr 2 MgWO 6 have optimum PF values of 0.7253 and 0.8546 W m −1 K −2 s −1 at 800 K, respectively. The efficiency of thermocouples is assessed by the S , [ 31 ] which is the ratio of the . Sr 2 CaWO 6 and Sr 2 MgWO 6 have maximum S (at 300 K) of 251.60 and 238.61 μV K −1 , respectively (see Figure 8d).…”

Theoretical investigation of physical properties of Sr 2 XNbO 6 (X = La, Lu) double perovskite oxides for optoelectronic and thermoelectric applications

“…The values σ for Sr 2 LaNbO 6 and Sr 2 LuNbO 6 are 0.9115 × 10 19 and 0.6401 correspondingly at 400 K. The values of σ start from 400 K and gradually increase with temperature and leading to an optimum point at 800 K. Values of TE parameters at 800 K for both compounds are listed in Table 5. The efficiency of thermocouples is assessed by the S , which is the ratio of the 45 Calculated values for Sr 2 XNbO 6 (X = La, Lu) DPOs are represented in Figure 9B. The values of S in both compounds decrease with the increment of temperature.…”

First Principle Study of Structural, Electronic, and Optical Properties of XIn2S4 (X = Zn, Cd, Hg)

“…For optical applications purposes, the inter-band transitions are relatively more appropriate as compared to the intra-band transitions which occur within bands. Moreover, band gap of any compound has its own importance in optical behavior of any material due to the energy region having higher rate of absorption and exposure of the absorption edge (Fox, 2002;Khan, Kashyap, Solanki, Nautiyal, & Auluck, 1993;Ramay, Hassan, Mahmood, & Mahmood, 2017;Rashid et al, 2019;Zerarga, Bouhemadou, Khenata, & Bin-Omran, 2011). Several optical constraints calculated for all three materials are shown in Fig.…”