Optical properties of TixSi1-xO2 solid solutions

J 2017

Optical properties of TixSi1-xO2 solid solutions

ONDRAČKA, Pavel, David HOLEC, David NEČAS, Eva DVOŘÁKOVÁ, Stéphane ELISABETH et. al.

Základní údaje

Originální název

Optical properties of TixSi1-xO2 solid solutions

Autoři

ONDRAČKA, Pavel (203 Česká republika, domácí), David HOLEC (203 Česká republika), David NEČAS (203 Česká republika, domácí), Eva DVOŘÁKOVÁ (203 Česká republika, domácí), Stéphane ELISABETH (250 Francie), Antoinne GOULLET (250 Francie) a Lenka ZAJÍČKOVÁ (203 Česká republika, garant, domácí)

Vydání

Physical Review B, College PK, American Physical Society, 2017, 2469-9950

Další údaje

Jazyk

angličtina

Typ výsledku

Článek v odborném periodiku

Obor

10306 Optics

Stát vydavatele

Spojené státy

Utajení

není předmětem státního či obchodního tajemství

Odkazy

URL

Impakt faktor

Impact factor: 3.813

Kód RIV

RIV/00216224:14740/17:00099678

Organizační jednotka

Středoevropský technologický institut

DOI

http://dx.doi.org/10.1103/PhysRevB.95.195163

UT WoS

000402463400005

Klíčová slova anglicky

TixSi1-xO2; optical properties; DFT; band gap

Štítky

rivok

Příznaky

Mezinárodní význam, Recenzováno

Změněno: 21. 3. 2018 10:41, Mgr. David Nečas, Ph.D.

Anotace

V originále

In this work, we use density functional theory to predict the optical properties of TixSi1-xO2 solid solutions. The special quasirandom structure method and the simulated annealing procedure were applied to produce models of crystalline and amorphous TixSi1-xO2. These were fully structurally optimized by using the VASP package, while their electronic structure and optical properties were subsequently calculated by using the WIEN2k package employing the TB-mBJ potential. The calculated band gaps for a-TixSi1-xO2 evaluated by using the Tauc-like fitting approach are 8.53 eV for SiO2, quickly decreasing to 4.0 eV at x = 0.19, 3.52 eV at x = 0.34, and 3.24 eV for TiO2. Experimental samples were prepared by means of plasma-enhanced chemical vapor deposition to support the calculations. Ellipsometry and spectrophotometry yield a compositional trend for the experimental optical band gap comparable with our predictions: a quick decrease from 7.94 eV for pure SiO2 to 3.91 eV at x = 0.15, followed by a much slower decrease over the rest of the composition range ending at 3.26 eV for pure TiO2. A detailed analysis of anatase and rutile-based solid solutions reveals the introduction of silicon-induced oxygen states into the band gap in the TiO2-rich composition region, which results in the predicted reduction of the band gap. However, we show that the optical absorption of those states is negligible. We have obtained good agreement between the calculated and measured imaginary part of the dielectric function epsilon(i), especially for the TiO2-rich compositions. Finally, we predict an almost-linear refractive index change at 632.8 nm between a-SiO2 (1.36) and a-TiO2 (2.34), which was experimentally confirmed.

Návaznosti

LQ1601, projekt VaV

Název: CEITEC 2020 (Akronym: CEITEC2020)

Investor: Ministerstvo školství, mládeže a tělovýchovy ČR, CEITEC 2020

7AMB15AT017, projekt VaV

Název: Studium struktury elektronických a optických vlastností tuhých roztoků oxidů s využitím ab initio výpočtů

Investor: Ministerstvo školství, mládeže a tělovýchovy ČR, Studium struktury, elektronických a optických vlastností tuhých roztoků oxidů s využitím ab initio výpočtů

7AMB15FR036, projekt VaV

Název: Výzkum dielektrických vrstev TixSiyOz připravených plazmochemickou metodou (PECVD) pro optické a elektronické aplikace

Investor: Ministerstvo školství, mládeže a tělovýchovy ČR, Výzkum dielektrických vrstev TixSiyOz připravených plazmochemickou metodou (PECVD) pro optické a elektronické aplikace

Citovat

ONDRAČKA, Pavel, David HOLEC, David NEČAS, Eva DVOŘÁKOVÁ, Stéphane ELISABETH, Antoinne GOULLET a Lenka ZAJÍČKOVÁ. Optical properties of TixSi1-xO2 solid solutions. Physical Review B. College PK: American Physical Society, 2017, roč. 95, č. 19, s. nestránkováno, 10 s. ISSN 2469-9950. Dostupné z: https://dx.doi.org/10.1103/PhysRevB.95.195163.

@article{1405512,
   author = {Ondračka, Pavel and Holec, David and Nečas, David and Dvořáková, Eva and Elisabeth, Stéphane and Goullet, Antoinne and Zajíčková, Lenka},
   article_location = {College PK},
   article_number = {19},
   doi = {http://dx.doi.org/10.1103/PhysRevB.95.195163},
   keywords = {TixSi1-xO2; optical properties; DFT; band gap},
   language = {eng},
   issn = {2469-9950},
   journal = {Physical Review B},
   title = {Optical properties of TixSi1-xO2 solid solutions},
   url = {https://journals.aps.org/prb/abstract/10.1103/PhysRevB.95.195163},
   volume = {95},
   year = {2017}
}

TY  - JOUR
ID  - 1405512
AU  - Ondračka, Pavel - Holec, David - Nečas, David - Dvořáková, Eva - Elisabeth, Stéphane - Goullet, Antoinne - Zajíčková, Lenka
PY  - 2017
TI  - Optical properties of TixSi1-xO2 solid solutions
JF  - Physical Review B
VL  - 95
IS  - 19
SP  - nestránkováno
EP  - nestránkováno
PB  - American Physical Society
SN  - 24699950
KW  - TixSi1-xO2
KW  - optical properties
KW  - DFT
KW  - band gap
UR  - https://journals.aps.org/prb/abstract/10.1103/PhysRevB.95.195163
N2  - In this work, we use density functional theory to predict the optical properties of TixSi1-xO2 solid solutions. The special quasirandom structure method and the simulated annealing procedure were applied to produce models of crystalline and amorphous TixSi1-xO2. These were fully structurally optimized by using the VASP package, while their electronic structure and optical properties were subsequently calculated by using the WIEN2k package employing the TB-mBJ potential. The calculated band gaps for a-TixSi1-xO2 evaluated by using the Tauc-like fitting approach are 8.53 eV for SiO2, quickly decreasing to 4.0 eV at x = 0.19, 3.52 eV at x = 0.34, and 3.24 eV for TiO2. Experimental samples were prepared by means of plasma-enhanced chemical vapor deposition to support the calculations. Ellipsometry and spectrophotometry yield a compositional trend for the experimental optical band gap comparable with our predictions: a quick decrease from 7.94 eV for pure SiO2 to 3.91 eV at x = 0.15, followed by a much slower decrease over the rest of the composition range ending at 3.26 eV for pure TiO2. A detailed analysis of anatase and rutile-based solid solutions reveals the introduction of silicon-induced oxygen states into the band gap in the TiO2-rich composition region, which results in the predicted reduction of the band gap. However, we show that the optical absorption of those states is negligible. We have obtained good agreement between the calculated and measured imaginary part of the dielectric function epsilon(i), especially for the TiO2-rich compositions. Finally, we predict an almost-linear refractive index change at 632.8 nm between a-SiO2 (1.36) and a-TiO2 (2.34), which was experimentally confirmed.
ER  -

ONDRAČKA, Pavel, David HOLEC, David NEČAS, Eva DVOŘÁKOVÁ, Stéphane ELISABETH, Antoinne GOULLET a Lenka ZAJÍČKOVÁ. Optical properties of TixSi1-xO2 solid solutions. \textit{Physical Review B}. College PK: American Physical Society, 2017, roč.~95, č.~19, s.~nestránkováno, 10 s. ISSN~2469-9950. Dostupné z: https://dx.doi.org/10.1103/PhysRevB.95.195163.

Podrobný výpis o publikaci