About: Electronic, optical and bonding properties of MgYZ2 (Y=Si, Ge; Z=N, P) chalcopyrites from first principles

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Description	The electronic and optical properties of MgYZ2 (Y=Si, Ge; Z=N, P) compounds are carried out using first-principle calculations within the density functional theory. The calculations show close correspondence to the available experimental data compared to the previous theoretical calculations. Band gap decreases by changing the cations Y from Si to Ge as well as Z from N to P in MgYZ2. The N/P p-states contribute majorly in the density of states. Bonding nature of the herein studied compounds is predicted from the electron density plots. Optical response of these compounds is noted from the complex refractive index, reflectivity and optical conductivity. The direct band gap and the high reflectivity of these compounds in the visible and ultraviolet regions of electromagnetic energy spectrum ensure their applications in optoelectronic and photonic domains. The electronic and optical properties of MgYZ2 (Y=Si, Ge; Z=N, P) compounds are carried out using first-principle calculations within the density functional theory. The calculations show close correspondence to the available experimental data compared to the previous theoretical calculations. Band gap decreases by changing the cations Y from Si to Ge as well as Z from N to P in MgYZ2. The N/P p-states contribute majorly in the density of states. Bonding nature of the herein studied compounds is predicted from the electron density plots. Optical response of these compounds is noted from the complex refractive index, reflectivity and optical conductivity. The direct band gap and the high reflectivity of these compounds in the visible and ultraviolet regions of electromagnetic energy spectrum ensure their applications in optoelectronic and photonic domains. (en)
Title	Electronic, optical and bonding properties of MgYZ2 (Y=Si, Ge; Z=N, P) chalcopyrites from first principles Electronic, optical and bonding properties of MgYZ2 (Y=Si, Ge; Z=N, P) chalcopyrites from first principles (en)
skos:prefLabel	Electronic, optical and bonding properties of MgYZ2 (Y=Si, Ge; Z=N, P) chalcopyrites from first principles Electronic, optical and bonding properties of MgYZ2 (Y=Si, Ge; Z=N, P) chalcopyrites from first principles (en)
skos:notation	RIV/49777513:23640/14:43923968!RIV15-MSM-23640___
http://linked.open...avai/riv/aktivita	P
http://linked.open...avai/riv/aktivity	P(ED2.1.00/03.0088)
http://linked.open...iv/cisloPeriodika	září 2014
http://linked.open...vai/riv/dodaniDat	2015
http://linked.open...aciTvurceVysledku	AL- JAARY, Ali Reshak
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Západočeská univerzita v Plzni / Nové technologie - výzkumné centrum
http://linked.open...dnocenehoVysledku	14199
http://linked.open...ai/riv/idVysledku	RIV/49777513:23640/14:43923968
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	Optoelectronics; Bandstructure; DFT; Chalcopyrite semiconductors (en)
http://linked.open.../riv/klicoveSlovo	Bandstructure Chalcopyrite semiconductors Optoelectronics DFT
http://linked.open...odStatuVydavatele	GB - Spojené království Velké Británie a Severního Irska
http://linked.open...ontrolniKodProRIV	[6DB8341F7C42]
http://linked.open...i/riv/nazevZdroje	Materials Science in Semiconductor Processing
http://linked.open...in/vavai/riv/obor	BE
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	4 (xsd:int)
http://linked.open...vavai/riv/projekt	Centre of the New Technologies and Materials
http://linked.open...UplatneniVysledku	2014
http://linked.open...v/svazekPeriodika	26
http://linked.open...iv/tvurceVysledku	Khenata, R. Murtaza, G. Al-Jaary, Ali H. Reshak Sibghat, Ullah
http://linked.open...ain/vavai/riv/wos	000344823400011
issn	1369-8001
number of pages	8 (xsd:int)
http://bibframe.org/vocab/doi	10.1016/j.mssp.2014.03.053
http://localhost/t...ganizacniJednotka	23640

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