%0 Journal Article %1 WOS:000400716200008 %A Araujo-Filho, Adailton A %A Silva, Fabio L R %A Righi, Ariete %A da Silva, Mauricelio B %A Silva, Bruno P %A Caetano, Ewerton W S %A Freire, Valder N %C 525 B ST, STE 1900, SAN DIEGO, CA 92101-4495 USA %D 2017 %I ACADEMIC PRESS INC ELSEVIER SCIENCE %J JOURNAL OF SOLID STATE CHEMISTRY %K DFT Optoelectronic Scanning Structural UV-VIS X-ray calculations; diffraction; electron microscopy; properties; spectroscopy} trititanate; {Sodium %P 68-74 %R 10.1016/j.jssc.2017.03.017 %T Structural, electronic and optical properties of monoclinic Na2Ti3O7 from density functional theory calculations: A comparison with XRD and optical absorption measurements %V 250 %X Powder samples of bulk monoclinic sodium trititanate Na2Ti3O7 were prepared carefully by solid state reaction, and its monoclinic P2(1)/m crystal structure and morphology were characterized by X-ray powder diffraction (XRD) and scanning electron microscopy (SEM), respectively. Moreover, the sodium trititanate main energy band gap was estimated as E-g=3.51 +/- 0.01 eV employing UV-Vis spectroscopy, which is smaller than the measured 3.70 eV energy gap published previously by other authors. Aiming to achieve a better understanding of the experimental data, density functional theory (DFT) computations were performed within the local density and generalized gradient approximations (LDA and GGA, respectively) taking into account dispersion effects through the scheme of Tkatchenko and Scheffler (GGA+TS). Optimal lattice parameters, with deviations relative to measurements Delta a=-0.06 angstrom, Delta b=0.02 angstrom, and Delta c= -0.09 angstrom, were obtained at the GGA level, which was then used to simulate the sodium trititanate electronic and optical properties. Indirect band transitions have led to a theoretical gap energy value of about 3.25 eV. Our results, however, differ from pioneer DFT results with respect to the specific Brillouin zone vectors for which the indirect transition with smallest energy value occurs. Effective masses for electrons and holes were also estimated along a set of directions in reciprocal space. Lastly, our calculations revealed a relatively large degree of optical isotropy for the Na2Ti3O7 optical absorption and complex dielectric function.

@article{WOS:000400716200008, abstract = {Powder samples of bulk monoclinic sodium trititanate Na2Ti3O7 were prepared carefully by solid state reaction, and its monoclinic P2(1)/m crystal structure and morphology were characterized by X-ray powder diffraction (XRD) and scanning electron microscopy (SEM), respectively. Moreover, the sodium trititanate main energy band gap was estimated as E-g=3.51 +/- 0.01 eV employing UV-Vis spectroscopy, which is smaller than the measured 3.70 eV energy gap published previously by other authors. Aiming to achieve a better understanding of the experimental data, density functional theory (DFT) computations were performed within the local density and generalized gradient approximations (LDA and GGA, respectively) taking into account dispersion effects through the scheme of Tkatchenko and Scheffler (GGA+TS). Optimal lattice parameters, with deviations relative to measurements Delta a=-0.06 angstrom, Delta b=0.02 angstrom, and Delta c= -0.09 angstrom, were obtained at the GGA level, which was then used to simulate the sodium trititanate electronic and optical properties. Indirect band transitions have led to a theoretical gap energy value of about 3.25 eV. Our results, however, differ from pioneer DFT results with respect to the specific Brillouin zone vectors for which the indirect transition with smallest energy value occurs. Effective masses for electrons and holes were also estimated along a set of directions in reciprocal space. Lastly, our calculations revealed a relatively large degree of optical isotropy for the Na2Ti3O7 optical absorption and complex dielectric function.}, added-at = {2022-05-23T20:00:14.000+0200}, address = {525 B ST, STE 1900, SAN DIEGO, CA 92101-4495 USA}, author = {Araujo-Filho, Adailton A and Silva, Fabio L R and Righi, Ariete and da Silva, Mauricelio B and Silva, Bruno P and Caetano, Ewerton W S and Freire, Valder N}, biburl = {https://www.bibsonomy.org/bibtex/20b24b69e5fbdf8497aca772fa6611e50/ppgfis_ufc_br}, doi = {10.1016/j.jssc.2017.03.017}, interhash = {767adc66ec529e19802c162a32b8f78f}, intrahash = {0b24b69e5fbdf8497aca772fa6611e50}, issn = {0022-4596}, journal = {JOURNAL OF SOLID STATE CHEMISTRY}, keywords = {DFT Optoelectronic Scanning Structural UV-VIS X-ray calculations; diffraction; electron microscopy; properties; spectroscopy} trititanate; {Sodium}, pages = {68-74}, publisher = {ACADEMIC PRESS INC ELSEVIER SCIENCE}, pubstate = {published}, timestamp = {2022-05-23T20:00:14.000+0200}, title = {Structural, electronic and optical properties of monoclinic Na2Ti3O7 from density functional theory calculations: A comparison with XRD and optical absorption measurements}, tppubtype = {article}, volume = 250, year = 2017 }