Abstract
Electron structure of bulk and two-dimensional SrTiO3 (2D-SrTiO3) were calculated using the first-principle approach based on the density functional theory (DFT) with GGA + U methods. An accurate direct band gap of bulk SrTiO3 of 3.52 eV and indirect band gap of 3.06 eV were obtained with the optimum UTi-3d = 6.0 eV and USr-3d = 3.0 eV. It is found that the electronic structure of 2D-SrTiO3 is strongly affected by the surface atoms. Most interestingly, the band gap of 2D-SrTiO3 is much smaller than that of the bulk material and is nearly independent of thickness. The origin of this behavior is traced to the nature of the conduction band in 2D-SrTiO3.
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References
Artacho E, Sánchez-Portal D, Ordejón P, García A, Soler JM (1999) Linear-scaling Ab-initio calculations for large and complex systems. Phys Status Solidi Basic Res 215(1):809–817. https://doi.org/10.1002/(SICI)1521-3951(199909)215:1<809::AID-PSSB809>3.0.CO;2-0
Brinkman A, Huijben M, Van Zalk M, Huijben J, Zeitler U, Maan JC, Van Der Wiel WG, Rijnders G, Blank DHA, Hilgenkamp H (2007) Magnetic effects at the interface between non-magnetic oxides. Nat Mater 6(7):493–496. https://doi.org/10.1038/nmat1931
Can E, Yildirim R (October 2018) Data mining in photocatalytic water splitting over perovskites literature for higher hydrogen production. Appl Catal B Environ 2019(242):267–283. https://doi.org/10.1016/j.apcatb.2018.09.104
Cen C, Thiel S, Hammerl G, Schneider CW, Andersen KE, Hellberg CS, Mannhart J, Levy J (2008) Nanoscale control of an interfacial metal-insulator transition at room temperature. Nat Mater 7(4):298–302. https://doi.org/10.1038/nmat2136
Cossio MLT, Giesen LF, Araya G, Pérez-Cotapos MLS, Vergara RL, Manca M, Tohme RA, Holmberg SD, Bressmann T, Lirio DR et al (2012) Superconducting interfaces between insulating oxides. Science. 317(5842):1196–1199. https://doi.org/10.1007/s13398-014-0173-7.2
Dudarev SL, Botton GA, Savrasov SY, Humphreys CJ, Sutton AP (1998) Electron-energy-loss spectra and the structural stability of nickel oxide: an LSDA+U study. Phys Rev B 57(3):1505–1509
Hamann DR, Schlüter M, Chiang C (1979) Norm-conserving Pseudopotentials. Phys Rev Lett 43(20):1494–1497. https://doi.org/10.1103/PhysRevLett.43.1494
Holzwarth NAW, Zeng Y (1995) Density-functional calculation of the bulk and surface geometry of beryllium. Phys Rev B 51(19):13653–13659. https://doi.org/10.1103/PhysRevB.51.13653
Hu Z, Metiu H (2011) Choice of U for DFT+ U calculations for titanium oxides. J Phys Chem C 115(13):5841–5845. https://doi.org/10.1021/jp111350u
Ji D, Cai S, Paudel TR, Sun H, Zhang C, Han L, Wei Y, Zang Y, Gu M, Zhang Y, Gao W, Huyan H, Guo W, Wu D, Gu Z, Tsymbal EY, Wang P, Nie Y, Pan X (2019) Freestanding crystalline oxide perovskites down to the monolayer limit. Nature 570(7759):87–90. https://doi.org/10.1038/s41586-019-1255-7
Junquera J, Paz Ó, Sánchez-Portal D, Artacho E (2001) Numerical atomic orbitals for linear-scaling calculations. Phys Rev B - Condens Matter Mater Phys 64(23):2351111–2351119. https://doi.org/10.1103/PhysRevB.64.235111
Kim MS, Park CH (2010) GW calculation of the electronic structure of cubic perovskite SrTiO 3. J Korean Phys Soc 56(12):490–493. https://doi.org/10.3938/jkps.56.490
Kulik HJ, Cococcioni M, Scherlis DA, Marzari N (2006) Density functional theory in transition-metal chemistry: a self-consistent Hubbard U approach. Phys Rev Lett 97(10):1–4. https://doi.org/10.1103/PhysRevLett.97.103001
Leapman RD, Grunes LA, Fejes PL (1982) Study of the L23 edges in the 3d transition metals and their oxides by electron-energy-loss spectroscopy with comparisons to theory. Phys Rev B 26(2):614–635. https://doi.org/10.1103/PhysRevB.26.614
Leiria Campo V, Cococcioni M (2010) Extended DFT + U + V method with on-site and inter-site electronic interactions. J Phys Condens Matter 22(5):1–13. https://doi.org/10.1088/0953-8984/22/5/055602
Li D, Yu JCC, Nguyen VH, Wu JCS, Wang X (2018) A dual-function photocatalytic system for simultaneous separating hydrogen from water splitting and photocatalytic degradation of phenol in a twin-reactor. Appl Catal B Environ:268–279. https://doi.org/10.1016/j.apcatb.2018.08.010
Noller HF, Fredrick K, Ippolito JA, Ban N, Moore PB, Steitz TA, Doudna JA, Noller HF, Agrawal RK, Djordjevic S et al (2006) Tunable quasi–two-dimensional electron gases in oxide heterostructures. Science (80-) 313(5795):1942–1946
Perdew J, Burke K, Ernzerhof M (1996) Generalized gradient approximation made simple. Phys Rev Lett 77(18):3865–3868
Raghavan S, James Allen S, Stemmer S (2013) Subband structure of two-dimensional electron gases in SrTiO3. Appl Phys Lett 103(21). https://doi.org/10.1063/1.4831976
Ramirez AP (2007) Oxide electronics emerge. Science. 315(5817):1377–1378. https://doi.org/10.1126/science.1138578
Santander-Syro AF, Copie O, Kondo T, Fortuna F, Pailhés S, Weht R, Qiu XG, Bertran F, Nicolaou A, Taleb-Ibrahimi A et al (2011) Two-dimensional electron gas with universal subbands at the surface of SrTiO 3. Nature 469(7329):189–194. https://doi.org/10.1038/nature09720
Shenoy US, Bantawal H, Bhat DK (2018) Band engineering of SrTiO3: effect of synthetic technique and site occupancy of doped rhodium. J Phys Chem C 122(48):27567–27574. https://doi.org/10.1021/acs.jpcc.8b10083
Soler JM, Artacho E, Gale JD, García A, Junquera J, Ordejón P, Sánchez-Portal D (2002) The SIESTA method for ab initio order-N materials simulation. J Phys Condens Matter 14(11):2745–2779. https://doi.org/10.1088/0953-8984/14/11/302
Van Benthem K, Elsässer C, French RH (2001) Bulk electronic structure of SrTiO 3: experiment and theory. J Appl Phys 90(12):6156–6164. https://doi.org/10.1063/1.1415766
Ziesche P, Kurth S, Perdew JP (1998) Density functionals from LDA to GGA. Comput Mater Sci 11(2):122–127. https://doi.org/10.1016/S0927-0256(97)00206-1
Acknowledgments
Computations were performed on the Niagara supercomputer at the SciNet HPC Consortium. SciNet is funded by the Canada Foundation for Innovation, the Government of Ontario, Ontario Research Fund - Research Excellence, and the University of Toronto. We also acknowledge NSERC for their generous support.
Funding
This study was funded by the Natural Science Foundation of Zhejiang Province of China (Grant No. LQ17B030004) and NSERC.
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Chen, A., Nair, S.V., Miljkovic, B. et al. Electronic structure of bulk and two-dimensional SrTiO3: DFT calculation with GGA + U methods. J Nanopart Res 22, 259 (2020). https://doi.org/10.1007/s11051-020-04994-5
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DOI: https://doi.org/10.1007/s11051-020-04994-5