Anisotropic fundamental absorption edge of KTiOPO4 crystals

Dudelzak, Alexander E.; Proulx, Pierre‐Paul; Denks, V. P.; Mürk, V.; Nagirnyi, V.

doi:10.1063/1.372147

Cited by 17 publications

(8 citation statements)

References 14 publications

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“…The energy/band gaps (E g ) of the ATP compounds were calculated using PBE, RPBE, PW91, WC, and PBEsol with the ultrasoft and norm conserving pseudopotentials. KTP is the only material with a known bandgap (E g ); it has a direct bandgap at 3.2 eV and indirect one at 3.8 eV [2,20,[45][46][47][48]. The best value in our results that closer to the experimental data was 3.22 eV using PBEsol with ultrasoft pseudopotential, and 3.35 eV using the same functional but when treated with norm conserving one.…”

Section: Electronic Propertiessupporting

confidence: 69%

Electronic structures and optoelectronic properties of ATiOPO₄ (A = H, Li, Na, K, Rb, Cs, Fr, NH₄, Ag) compounds and their applications in water splitting, CO₂ reduction, and photo-degradation

Abdel-Sattar

Taha

2020

Mater. Res. Express

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In this paper, we have presented a computational study on the crystal structures, electronic, and optical properties of the titanyl phosphate family (ATiOPO 4 , where A=H, Li, Na, K, Rb, Fr, NH 4 and Ag). The lattice parameters and bandgaps were calculated with the Perdew-Burke-Ernzerhof (PBE), Revised Perdew-Burke-Ernzerhof (RPBE), Perdew Wang (PW91), Wu-Cohen (WC), and Perdew-Burke-Ernzerhof for solids (PBEsol) non-local functionals of the generalized gradient approximations (GAA). The PBEsol functional provided better results and closer to the experimental data of the ATiOPO 4 compounds; and thus, this method was used to analyze the band structures, density of states, and optical properties. A comparison between the optical properties (dielectric function, refractive index, absorption coefficient, reflectivity, electron energy loss spectrum, and photoconductivity) of ATiOPO 4 compounds were discussed. The potentials of valance band and conduction band edges were calculated and used to investigate the protentional applications of the ATiOPO 4 materials in water splitting, CO 2 reduction, and photo-degradation processes. The results obtained in our investigations show that many of the investigated ATiOPO 4 semiconductors could be used as effective photocatalysts in these photocatalytic reactions.OPEN ACCESS RECEIVED

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Section: Electronic Propertiessupporting

confidence: 69%

Electronic structures and optoelectronic properties of ATiOPO₄ (A = H, Li, Na, K, Rb, Cs, Fr, NH₄, Ag) compounds and their applications in water splitting, CO₂ reduction, and photo-degradation

Abdel-Sattar

Taha

2020

Mater. Res. Express

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“…A site projected DOS further shows that the d-like nature arises at the Ti ions whereas the p-like nature arises at the O ions. In the case of KTP the calculated energy gap is 3.01 eV which is slightly less than a recently measured value of 3.4-3.65 eV [7]. Thus an optical transition taking place across the energy gap of the material is associated with a O(2p)-Ti(3d) transition.…”

Section: Electronic Density Of Statesmentioning

confidence: 71%

“…Electronic excitations at the TiO 6 octahedra are thought to be responsible for the electro -optic applications [2][3][4][5][6] and in KTP a two photon absorption at 1064 nm leads to laser action of the material. The energy of this two-photon absorption is approaching the energy gap of the material that has recently been reported to lie at 3.49 -3.65 eV [7].…”

Section: Introductionmentioning

confidence: 97%

Electronic and structural properties of orthorhombic KTiOPO₄ and related isomorphic materials

Lowther

Manyum

Suebka

2005

Physica Status Solidi (b)

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PACS 61.50. Ah, 61.66.Fn, 61.72.Ji, 71.15.Nc, 71.20.Ps Ab-initio electronic structure calculations using the local density (LDA) and generalized gradient approximations (GGA) are undertaken on Potassium Titanyl Phosphate (KTP) and isomorphic materials. The crystal structure is better predicted using one of the GGA approximations. The affect of Rb replacing K on the essential TiO 6 and PO 4 blocks of the alloyed system are investigated as are affects of AsO 4 replacing PO 4 . It is observed that the asymmetry in the K -Rb alloy very slightly affects the electronic properties of the material. Electronic charge density distributions clearly show the cation conduction channels, with changes found to occur between the different structural isomorphs. A calculated density of electronic states shows the importance of Ti -O interactions around the Fermi energy that lead to important laser properties.

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“…The KTP electronic properties are insufficiently understood. The reported values of the fundamental band gap as concluded from optical measurements range from 3.2 to 3.8 eV [13][14][15][16][17]. Even larger is the range of the computationally predicted band gaps.…”

Section: Introductionmentioning

confidence: 98%

Potassium titanyl phosphate (KTP) quasiparticle energies and optical response

et al. 2019

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The KTiOPO 4 (KTP) band structure and dielectric function are calculated on various levels of theory starting from density-functional calculations. Within the independent-particle approximation an electronic transport gap of 2.97 eV is obtained that widens to about 5.23 eV when quasiparticle effects are included using the GW approximation. The optical response is shown to be strongly anisotropic due to (i) the slight asymmetry of the TiO 6 octahedra in the (001) plane and (ii) their anisotropic distribution along the [001] and [100] directions. In addition, excitonic effects are very important: The solution of the Bethe-Salpeter equation indicates exciton binding energies of the order of 1.5 eV. Calculations that include both quasiparticle and excitonic effects are in good agreement with the measured reflectivity.

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Anisotropic fundamental absorption edge of KTiOPO4 crystals

Cited by 17 publications

References 14 publications

Electronic structures and optoelectronic properties of ATiOPO₄ (A = H, Li, Na, K, Rb, Cs, Fr, NH₄, Ag) compounds and their applications in water splitting, CO₂ reduction, and photo-degradation

Electronic structures and optoelectronic properties of ATiOPO₄ (A = H, Li, Na, K, Rb, Cs, Fr, NH₄, Ag) compounds and their applications in water splitting, CO₂ reduction, and photo-degradation

Electronic and structural properties of orthorhombic KTiOPO₄ and related isomorphic materials

Potassium titanyl phosphate (KTP) quasiparticle energies and optical response

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Anisotropic fundamental absorption edge of KTiOPO4 crystals

Cited by 17 publications

References 14 publications

Electronic structures and optoelectronic properties of ATiOPO4 (A = H, Li, Na, K, Rb, Cs, Fr, NH4, Ag) compounds and their applications in water splitting, CO2 reduction, and photo-degradation

Electronic structures and optoelectronic properties of ATiOPO4 (A = H, Li, Na, K, Rb, Cs, Fr, NH4, Ag) compounds and their applications in water splitting, CO2 reduction, and photo-degradation

Electronic and structural properties of orthorhombic KTiOPO4 and related isomorphic materials

Potassium titanyl phosphate (KTP) quasiparticle energies and optical response

Contact Info

Product

Resources

About

Electronic structures and optoelectronic properties of ATiOPO₄ (A = H, Li, Na, K, Rb, Cs, Fr, NH₄, Ag) compounds and their applications in water splitting, CO₂ reduction, and photo-degradation

Electronic structures and optoelectronic properties of ATiOPO₄ (A = H, Li, Na, K, Rb, Cs, Fr, NH₄, Ag) compounds and their applications in water splitting, CO₂ reduction, and photo-degradation

Electronic and structural properties of orthorhombic KTiOPO₄ and related isomorphic materials