Tunable Band Gap of Lepidocrocite-TiO2 and GaSe 2D Crystals via Biaxial Stress

ZHAO Yilin, ZHANG Hong

PDF(2030 KB)
Chinese Journal of Light Scattering ›› 2019, Vol. 31 ›› Issue (3) : 282-290. DOI: 10.13883/j.issn1004-5929.201903012
Other Optical Spectroscopic Techniques and Applications

Tunable Band Gap of Lepidocrocite-TiO2 and GaSe 2D Crystals via Biaxial Stress

  • ZHAO Yilin, ZHANG Hong*
Author information +
History +

Abstract

In this paper,a physical model of lepidocrocite-TiO2 and GaSe 2D crystals are established.The calculation of the band structure,density of states and optical spectrums of these crystals are performed with the first-principles density functional theory(DFT).The influence of the biaxial stress to the band structure and optical response of the 2D crystals are calculated.The results show that the band gap can be tuned systematically via the biaxial stress.There is a.This study paves the path for these 2D crystals′ further application in tunable electronic devices and photovoltaic devices.

Key words

lepidocrocite-TiO2 / GaSe / First-Principle / tunable band gap / tunable optical spectrum

Cite this article

Download Citations
ZHAO Yilin, ZHANG Hong. Tunable Band Gap of Lepidocrocite-TiO2 and GaSe 2D Crystals via Biaxial Stress. Chinese Journal of Light Scattering. 2019, 31(3): 282-290 https://doi.org/10.13883/j.issn1004-5929.201903012

References

[1] Wang L Z,Sasaki T.Titanium oxide nanosheets:graphene analogues with versatile functionalities[J].Chem Rev,2014,114:9455.
[2] Sasaki T,Watanabe M.Semiconductor nanosheet crystallites of quasi-TiO2 and their optical properties[J].J Phys Chem B,1997,101:10159.
[3] Sasaki T,Ebina Y,Kitami Y,et al.Two-dimensional diffraction of molecular nanosheet crystallites of titanium oxide[J].J Phys Chem B,2001,105:6116.
[4] Sakai N,Ebina Y,Takada K,et al.Electronic band structure of titanic semiconductor nanosheets revealed by electrochemical and photoelectron chemical studies[J].J Am Chem Soc,2004,126:5851.
[5] Sasaki T,Ebina Y,Kitami Y,et al.Two-dimensional diffraction of molecular nanosheet crystallites of titanium oxide[J].J Phys Chem B,2001,105:6116.
[6] Wang Y C,Lv J,Zhu L,et al.A method for crystal structure prediction[J].Comput Phys Commun,2012,183:2063.
[7] Wang Y C,Mao M S,Lv J,et al.An effective structure prediction method for layered materials based on 2D particle swarm optimization algorithm[J].J Chem Phys,2012,137:224108.
[8] Sato H,Ono K,Sasaki T,et al.First-principles study of two-dimensional titanium dioxides[J].J Phys Chem B,2003,107:9824.
[9] Zhou W J,Yin Z Y,Du Y P,et al.Synthesis of few-layer MoS2 nanosheet coated TiO2 nanobelt theterostructures for enhanced photocatalytic activities[J].Small,2013,9:140.
[10] Du T,Wang N,Chen H J,et al.TiO2-based solar cells sensitized by chemical-bath-deposited few-layer MoS2[J].J Power Sources,2015,275:943.
[11] Liu C B,Wang L L,Tang Y H,et al.Vertical single or few-layer MoS2 nanosheets rooting into TiO2 nanofibers for highly efficient photocatalytic hydrogen evolution[J].Appl Catal B:Environ,2015,164:1.
[12] Tao J G,Chai J W,Guan L X,et al.Effect of interfacial coupling on photocatalytic performance of large scale MoS2/TiO2 hetero-thin films[J].Appl Phys Lett,2015,106:081602.
[13] Chen G F,Song X L,Guan L X,et al.Defect assisted coupling of a MoS2/TiO2 interface and tuning of its electronic structure[J].Nanotechnology,2016,27:355203.
[14] Ma Y D,Dai Y,Guo M,et al.Tunable electronic and dielectric behavior of GaS and GaSe monolayers[J].Phys Chem Chem Phys,2013,15:7098.
[15] Clemen C,Saldana X I,Munz P,et al.Photovoltaic properties of some semiconducting layer structures[J].Phys Stat Solid A,1978,49:437.
[16] Fleurence A,Friedlein R.Experimental evidence for epitaxial silicene on diboride thin films[J].Phys Rev Lett,2012,108:245501.
[17] Vogt P,Padova P D,Quaresima C,et al.Silicene:compelling experimental evidence for graphenelike two-dimensional silicon[J].Phys Rev Lett,2012,108:155501.
[18] Segall M D,Lindan P J D,Probert M J,et al.First-principles simulation:ideas,illustrations and the CASTEP code[J].Phys:Condens Matter,2002,14:2717.
[19] Perdew J P,Burke K,Ernzerhof M.Generalized gradient approximation made simple[J].Phys Rev Lett,1996,77:3865.
[20] Petukhov A G,Mazin I I,Chioncel L,et al.Correlated metals and the LDA+U method[J].Phys Rev B,2003,67:153106.
PDF(2030 KB)

71

Accesses

0

Citation

Detail

Sections
Recommended

/