<p>To overcome the global energy needs, researchers are searching for energy alternatives that must be renewable and environment friendly. Currently, global energy consumption is largely dependent on fossil fuel, which is non-renewable and causes environmental issues. In this work, we modeled two layered materials SWGeN<sub>2</sub> and SeWGeN<sub>2</sub>, each with five atoms thickness. We evaluated the structural parameters of these materials in their optimized form. Then we computed their cohesive energies and phonon spectra in order to confirm the stabilities of these materials. Within the framework of the density functional theory (DFT), the Perdew–Burke–Ernzerhof (PBE) form of the generalized gradient approximation (GGA) for the exchange-correlation functional are utilized in order to predict the electronic properties. To capture the relativistic effects in all electronic structures, spin orbit coupling (SOC) is incorporated owing to the presence of a W atom in these materials. The semiconducting band nature in a strained and strain free environment is observed in these monolayers, with a band range of 0.37–2.253&#xa0;eV. To confirm the optical characteristics, we computed the optical absorption spectra and further investigated the effect of strain on the optical response of the understudy monolayers. Thermoelectricity plays a vital role in energy generation through its direct conversion of heat energy into electrical energy. Here, we calculated the Seebeck effect, electrical conductivity, and power factors of these layered materials in a relaxed and strained environment. Furthermore, the nonmonotonic strain-dependence of the power factor was observed.</p>

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Exploring the Structural, Phononic, Electrical, Optical, and Thermoelectric properties of YWGeN2 (Y = S, Se) Layers

  • Fawad Khan,
  • Maheen Mahsood,
  • Muhammad Ilyas,
  • Shahid Mehmood,
  • Muneerah Alomar,
  • A. Laref,
  • Mohamed Mousa

摘要

To overcome the global energy needs, researchers are searching for energy alternatives that must be renewable and environment friendly. Currently, global energy consumption is largely dependent on fossil fuel, which is non-renewable and causes environmental issues. In this work, we modeled two layered materials SWGeN2 and SeWGeN2, each with five atoms thickness. We evaluated the structural parameters of these materials in their optimized form. Then we computed their cohesive energies and phonon spectra in order to confirm the stabilities of these materials. Within the framework of the density functional theory (DFT), the Perdew–Burke–Ernzerhof (PBE) form of the generalized gradient approximation (GGA) for the exchange-correlation functional are utilized in order to predict the electronic properties. To capture the relativistic effects in all electronic structures, spin orbit coupling (SOC) is incorporated owing to the presence of a W atom in these materials. The semiconducting band nature in a strained and strain free environment is observed in these monolayers, with a band range of 0.37–2.253 eV. To confirm the optical characteristics, we computed the optical absorption spectra and further investigated the effect of strain on the optical response of the understudy monolayers. Thermoelectricity plays a vital role in energy generation through its direct conversion of heat energy into electrical energy. Here, we calculated the Seebeck effect, electrical conductivity, and power factors of these layered materials in a relaxed and strained environment. Furthermore, the nonmonotonic strain-dependence of the power factor was observed.