Ti掺杂β-Ga2O3电子结构和光学性质的第一性原理计算

材料导报, 2015, 29(8): 142-149. doi: 10.11896/j.issn.1005-023X.2015.08.032

Ti掺杂β-Ga2O3电子结构和光学性质的第一性原理计算

郭艳蕊 ^1, , 严慧羽 ^2, , 宋庆功 ^3, , 陈逸飞 ^4, , 郭松青 ^5,

1.中国民航大学理学院,天津,300300

2.中国民航大学理学院,天津,300300

3.中国民航大学理学院,天津,300300

4.中国民航大学理学院,天津,300300

5.中国民航大学理学院,天津,300300

基金项目: 中央高校基本科研业务费中国民航大学专项资助项目(3122014K004)

关键词：第一性原理 , Ti掺杂β-Ga2O3 , 电子结构 , 光学性质

First-principles Study on Electronic Structure and Optical Properties of Ti-doped β-Ga2O3

Keywords： first-principles , Ti-doped β-Ga2O3 , electronic structure , optical properties

采用基于密度泛函理论框架下的第一性原理计算方法,研究了Ti掺杂β-Ga2 O3系统的电子结构和光学性质.计算结果表明,Ti替代八面体的Ga(2)时系统形成能最低,容易在实验上合成;Ti掺杂在导带底附近引入了浅施主能级,极大地提高了β-Ga2 O3系统的导电性.Ti掺杂时稳定体系倾向于自旋极化态,且费米面处自旋极化率接近100％.光学性质的计算结果显示,Ti掺杂β-Ga2O3是极具潜力的n型紫外透明的半导体.

参考文献

[1]	Leppaniemi J;Ojanpera K;Kololuoma T et al.Rapid low-temperature processing of metal-oxide thin film transistors with combined far ultraviolet and thermal annealing[J].Applied Physics Letters,2014,105(11):113514.
[2]	Siya Huang;Kohei Matsubara;Jing Cheng;Heping Li;Wei Pan .Highly enhanced ultraviolet photosensitivity and recovery speed in electrospun Ni-doped SnO_2 nanobelts[J].Applied physics letters,2013(14):141108-1-141108-4.
[3]	Kota Okazaki;Tetsuya Shimogaki;Koshi Fusazaki;Mitsuhiro Higashihata;Daisuke Nakamura;Naoto Koshizaki;Tatsuo Okada .Ultraviolet whispering-gallery-mode lasing in ZnO micro/nano sphere crystal[J].Applied physics letters,2012(21):211105-1-211105-5.
[4]	Baban C;Toyoda Y;Ogita M .Oxygen sensing at high temperatures using Ga2O3 films[J].Thin Solid Films: An International Journal on the Science and Technology of Thin and Thick Films,2005(1/2):369-373.
[5]	Mohamed M;Janowitz C;Unger I et al.The electronic structure of β-Ga2O3[J].Applied Physics Letters,2010,97(21):211903.
[6]	He HY;Orlando R;Blanco MA;Pandey R;Amzallag E;Baraille I;Rerat M .First-principles study of the structural, electronic, and optical properties of Ga2O3 in its monoclinic and hexagonal phases[J].Physical review, B. Condensed matter and materials physics,2006(19):5123-1-5123-8-0.
[7]	Iwaya K;Shimizu R;Aida H et al.Atomically resolved silicon donor states of β-Ga2 O3[J].Applied Physics Letters,2011,98(14):142116.
[8]	P. Richard;T. Sato;S. Souma;K. Nakayama;H. W. Liu;K. Iwaya;T. Hitosugi;H. Aida;H. Ding;T. Takahashi .Observation of momentum space semi-localization in Si-doped β-Ga_2O_3[J].Applied physics letters,2012(23):232105-1-232105-5.
[9]	Tippins H H .Optical absorption and photoconductivity in the band edge of β-Ga2 O3[J].Physical Review,1965,140(1):A316.
[10]	Lorentz M R;Woods J F;Gambino R J .Some electrical properties of the semiconductor β-Ga2O3[J].Journal of Physics and Chemistry of Solids,1967,28(3):403.
[11]	Thomas S R;Adamopoulos G;Lin Y et al.High electron mobility thin-film transistors based on Ga2 O3 grown by atmospheric ultrasonic spray pyrolysis at low temperatures[J].Applied Physics Letters,2014,105(9):092105.
[12]	Song YP.;Zhang HZ.;Lin C.;Zhu YW.;Li GH.;Yang FH.;Yu DP. .Luminescence emission originating from nitrogen doping of beta-Ga2O3 nanowires - art. no. 075304[J].Physical review, B. Condensed matter and materials physics,2004(7):5304-0.
[13]	Zhang, Y.;Yan, J.;Zhao, G.;Xie, W. .First-principles study on electronic structure and optical properties of Sn-doped β-Ga_2O_3[J].Physica, B. Condensed Matter,2010(18):3899-3903.
[14]	Varley J B;Weber J R;Janotti A et al.Oxygen vacancies and donor impurities in β-Ga2O3[J].Applied Physics Letters,2010,97(14):142106.
[15]	Víllora E G;Shimamura K;Yoshikawa Y et al.Electrical conductivity and carrier concentration control in β-Ga2 O3 by Si doping[J].Applied Physics Letters,2008,92(20):202120.
[16]	Yan H Y;Guo Y R;Song Q G et al.First-principles study on electronic structure and optical properties of Cu-doped β-Ga2 O3[J].PHYSICA B,2014,434(1):181.
[17]	Masataka Higashiwaki;Kohei Sasaki;Takafumi Kamimura;Man Hoi Wong;Daivasigamani Krishnamurthy;Akito Kuramata;Takekazu Masui;Shigenobu Yamakoshi .Depletion-mode Ga_2O_3 metal-oxide-semiconductor field-effect transistors on β-Ga_2O_3 (010) substrates and temperature dependence of their device characteristics[J].Applied physics letters,2013(12):123511-1-123511-4.
[18]	Alicia Gonzalo;Emilio Nogales;Bianchi Méndez;Javier Piqueras .Influence of growth temperature on the morphology and luminescence of Ga_2O_3:Mn nanowires[J].Physica status solidi, A. Applications and materials science ePSS,2014(2):494-497.
[19]	Dakhel A A .Investigation of opto-dielectric properties of Tidoped Ga2O3 thin films[J].Solid State Sciences,2013,20:54.
[20]	Tomm Y.;Yoshikawa A.;Fukuda T.;Ko JM. .Floating zone growth of beta-Ga2O3: A new window material for optoelectronic device applications[J].Solar Energy Materials and Solar Cells: An International Journal Devoted to Photovoltaic, Photothermal, and Photochemical Solar Energy Conversion,2001(1/4):369-374.
[21]	Vanderbilt D .Soft self-consistent pseudopotentials in a generalized eigenvalue formalism[J].Physical Review B:Condensed Matter,1990,41(11):7892.
[22]	Perdew J P;Burke K;Ernzerhof M .Generalized gradient approximation made simple[J].Physical Review Letters,1996,77(18):3865.
[23]	Fischer T H;Alml(o)f J .General methods for geometry and wave function optimization[J].Journal of Physical Chemistry,1992,96(24):9768.
[24]	Segall MD.;Lindan PJD.;Probert MJ.;Pickard CJ.;Hasnip PJ.;Clark SJ. Payne MC. .First-principles simulation: ideas, illustrations and the CASTEP code[J].Journal of Physics. Condensed Matter,2002(11):2717-2744.
[25]	Geller S .Crystal structure of β-Ga2O3[J].Journal of Chemical Physics,1960,33(3):676.
[26]	Frederic Mentink-Vigier;Laurent Binet;Gerard Vignoles;Didier Gourier;Herve Vezin .Giant titanium electron wave function in gallium oxide: A potential electron-nuclear spin systemfor quantum information processing[J].Physical review, B. Condensed matter and materials physics,2010(18):184414:1-184414:8.
[27]	Frederic Mentink-Vigier;Laurent Binet;Didier Gourier .Strong isotopic effect in the electron-mediated nuclear-nuclear interaction in solids[J].Physical review, B. Condensed matter and materials physics,2011(21):214409:1-214409:10.
[28]	Mentink-Vigier, F.;Binet, L.;Gourier, D.;Vezin, H. .Origin of the decoherence of the extended electron spin state in Ti-doped β-Ga_2O_3[J].Journal of Physics. Condensed Matter,2013(31):316002-1-316002-8.
[29]	Elfimov IS;Rusydi A;Csiszar SI;Hu Z;Hsieh HH;Lin HJ;Chen CT;Liang R;Sawatzky GA .Magnetizing oxides by substituting nitrogen for oxygen[J].Physical review letters,2007(13):7202-1-7202-4-0.
[30]	R. Q. Wu;G. W. Peng;L. Liu;Y. P. Feng;Z. G. Huang;Q. Y. Wu .Cu-doped GaN: A dilute magnetic semiconductor from first-principles study[J].Applied physics letters,2006(6):062505-1-062505-3-0.

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Ti掺杂β-Ga2O3电子结构和光学性质的第一性原理计算

First-principles Study on Electronic Structure and Optical Properties of Ti-doped β-Ga2O3

参考文献