Engle-Vosko GGA Approach Within DFT Investigations of the Optoelectronic Structure of the Metal Chalcogenide Semiconductor CsAgGa2Se4

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F49777513%3A23640%2F16%3A43928684" target="_blank" >RIV/49777513:23640/16:43928684 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1007/s11664-015-4192-8" target="_blank" >http://dx.doi.org/10.1007/s11664-015-4192-8</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1007/s11664-015-4192-8" target="_blank" >10.1007/s11664-015-4192-8</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Engle-Vosko GGA Approach Within DFT Investigations of the Optoelectronic Structure of the Metal Chalcogenide Semiconductor CsAgGa2Se4

Popis výsledku v původním jazyce

Metal chalcogenide semiconductors are playing a significant role in the development of materials for energy and nanotechnology applications. First principle calculations were applied on CsAgGa2Se4 to investigate its optoelectronic structure and bonding characteristics, using full potential linear augmented plane wave (FP-LAPW) method within the frame work of generalized gradient approximations (GGA) and Engle-Vosko GGA functionals (EV-GGA). The band structure from EV-GGA shows that the valence band maximum (VBM) and conduction band minimum (CBM) are situated at I" with a band gap value of 2.15 eV. A mixture of orbitals from Ag 4p6/4d10, Se 3d10, Ga 4p1, Se 4p4 and Ga 4s2 states are playing a primary role to lead to a semiconducting character of the present chalcogenide. The charge density iso-surface shows a strong covalent bonding between Ag-Se and Ga-Se atoms. The imaginary part of dielectric constant reveals that the threshold (first optical critical point) energy of dielectric function occur 2.15 eV. It is obvious that with a direct large band gap and large absorption coefficient, CsAgGa2Se4 might be considered as potential material for photovoltaic applications.

Název v anglickém jazyce

Engle-Vosko GGA Approach Within DFT Investigations of the Optoelectronic Structure of the Metal Chalcogenide Semiconductor CsAgGa2Se4

Popis výsledku anglicky

Metal chalcogenide semiconductors are playing a significant role in the development of materials for energy and nanotechnology applications. First principle calculations were applied on CsAgGa2Se4 to investigate its optoelectronic structure and bonding characteristics, using full potential linear augmented plane wave (FP-LAPW) method within the frame work of generalized gradient approximations (GGA) and Engle-Vosko GGA functionals (EV-GGA). The band structure from EV-GGA shows that the valence band maximum (VBM) and conduction band minimum (CBM) are situated at I" with a band gap value of 2.15 eV. A mixture of orbitals from Ag 4p6/4d10, Se 3d10, Ga 4p1, Se 4p4 and Ga 4s2 states are playing a primary role to lead to a semiconducting character of the present chalcogenide. The charge density iso-surface shows a strong covalent bonding between Ag-Se and Ga-Se atoms. The imaginary part of dielectric constant reveals that the threshold (first optical critical point) energy of dielectric function occur 2.15 eV. It is obvious that with a direct large band gap and large absorption coefficient, CsAgGa2Se4 might be considered as potential material for photovoltaic applications.

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

BE - Teoretická fyzika

OECD FORD obor

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Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2016

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Journal of ELECTRONIC MATERIALS

ISSN

0361-5235

e-ISSN

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Svazek periodika

45

Číslo periodika v rámci svazku

1

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

9

Strana od-do

746-754

Kód UT WoS článku

000367467800089

EID výsledku v databázi Scopus

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