Abstract
The electronic, optoelectronic, and thermoelectric properties of a ternary structure MgSrSe2 are investigated using density functional theory. MgSrSe2 is found to be a direct bandgap semiconductor with a bandgap of 2.04 eV. The photon energy calculated results show that the absorption spectra are in UV-A light, and MgSrSe2 could be applied for a photodetector. Optoelectronic properties, such as the dielectric function, absorption coefficient, reflectivity, refractive index, extinction coefficient, and energy-loss of MgSrSe2, are systematically discussed. The effective mass of the band edge curvature analysis indicates that the p-type MgSrSe2 is suitable for the thermoelectric material, and the maximum dimensionless figure of merit value can be up to 1.33 at 800 K. The results show that MgSrSe2 is a potential optoelectronic and thermoelectric material, and encourage further experimental works for its synthesis.
Highlights
For a given thermoelectric material, the conversion efficiency of thermoelectric technology is determined by its dimensionless figure of merit (ZT), which is defined as ZT = S2σT/(κe + κL), in which S, σ, T, κe, and κL are the Seebeck coefficient, electrical conductivity, working temperature, electronic conductivity, and lattice thermal conductivity, respectively
All the calculations are performed by the projector augmented plane-wave (PAW) method based on density functional theory (DFT) in the Vienna Ab initio Simulation Package (VASP).[35]
The crystal structure of MgSrSe2 is trigonal with the space group of R3=m as illustrated in Fig. 1(a), which shows that the calculated lattice parameters are a = 4.19 Å, b = 8.34 Å, c = 4.19 Å, α = 59.87○, β = 60.00○, γ = 59.87○, V = 103.23 Å3, respectively
Summary
Ternary semiconductors have received considerable interest in the recent past in the fields of thermoelectric technology[1] and photoelectric technology[2] for their high optical absorption coefficient, direct bandgap, low effective mass, and better thermoelectric properties.[3,4,5,6] By harvesting waste heat and refrigeration by solid-state cooling, thermoelectric technology, which enables invertible conversion between thermal energy and electricity, can provide an environmentally friendly route for power generation.[7,8]. For a given thermoelectric material, the conversion efficiency of thermoelectric technology is determined by its dimensionless figure of merit (ZT), which is defined as ZT = S2σT/(κe + κL), in which S, σ, T, κe, and κL are the Seebeck coefficient, electrical conductivity, working temperature, electronic conductivity, and lattice thermal conductivity, respectively. Manipulating the electronic band structure, involving optimizing a dimensionless quality factor β
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