Abstract:In general, the transition elements, including Hafnium (Hf), have become the focus of researchers' attention, as when they combine with chalcogens and halides, they turn into semiconductors with distinct energy gaps. Moreover, chalcogens and halides are desirable in scientific research when forming layers or membranes. The Janus monolayer is unique two-faced material composed of two different chemical species on opposite sides of a single layer. Herein, we use first-principles simulations to thoroughly investi… Show more
“…The complex dielectric function is a frequency-dependent parameter used in analysing the optical response, and it is composed of two parts related to each other by the eqn (3). 28,29,36–38 ε ( ω ) = ε 1 ( ω ) + jε 2 ( ω )where ε 1 ( ω ) = n 2 ( ω ) − k 2 ( ω ) is the real part, while ε 2 ( ω ) = 2 nk is the imaginary part of the dielectric function, with n and k being the refractive index and extinction coefficient, respectively. ε 1 ( ω ) represents the dispersion of the incident photon by the material, and ε 2 ( ω ) represents the energy absorption by the material and relates to the optical transition from the valence band to the conduction band of a semiconductor material.…”
A Zintl phased K3Ag3As2 ternary compound previously unstudied by ab-initio technques has been analysed for structural, electronic, mechanical, elastic, and optical properties using LDA-PZ, GGA-EV, GGA-PBE, GGA-PBESol, GGA-revPBE, and SO-GGA...
“…The complex dielectric function is a frequency-dependent parameter used in analysing the optical response, and it is composed of two parts related to each other by the eqn (3). 28,29,36–38 ε ( ω ) = ε 1 ( ω ) + jε 2 ( ω )where ε 1 ( ω ) = n 2 ( ω ) − k 2 ( ω ) is the real part, while ε 2 ( ω ) = 2 nk is the imaginary part of the dielectric function, with n and k being the refractive index and extinction coefficient, respectively. ε 1 ( ω ) represents the dispersion of the incident photon by the material, and ε 2 ( ω ) represents the energy absorption by the material and relates to the optical transition from the valence band to the conduction band of a semiconductor material.…”
A Zintl phased K3Ag3As2 ternary compound previously unstudied by ab-initio technques has been analysed for structural, electronic, mechanical, elastic, and optical properties using LDA-PZ, GGA-EV, GGA-PBE, GGA-PBESol, GGA-revPBE, and SO-GGA...
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