第一性原理研究Be-S共掺杂AlN纳米片的电子结构和光学性质
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摘要
基于密度泛函理论体系下广义梯度近似(GGA),利用第一性原理方法计算了Be替代Al、S替代N和Be-S共掺杂对氮化铝纳米片的电子结构和光学性质的影响.计算结果表明,掺杂改变了氮化铝纳米片的带隙,但仍显示半导体特性. Be掺杂类型对氮化铝纳米片的晶体结构影响不大,而S掺杂和Be-S共掺杂都使得氮化铝纳米片有不同程度的弯曲.同时Be-S共掺杂中S原子起到激活受主杂质Be原子的作用,使得受主能级向低能方向移动.共掺杂比单掺杂具有更高的受主原子浓度,并减小局域化程度.光学性质也发生较大改变:S原子掺杂氮化铝纳米片的介电函数虚部出现第二介电峰,Be掺杂和Be-S共掺杂使得损失谱的能量区间有所展宽,峰值降低并向高能区移动.
The influences of Be instead of Al, S instead of N and Be-S codoping on the electronic structures and optical properties of aluminum nitride nanosheets have been investigated by first-principles method based on the density function theory with the generalized gradient approximation. The calculation results show that the doping changes the band gap of the aluminum nitride nanosheet, but it still shows the semiconductor characteristics. The type of Be-doped has a little effect on the crystal structure of aluminum nitride nanosheet, while S-doped and Be-S codoping make aluminum nitride nanosheets have different degrees of bending. At the same time, the S atom in the Be-S codoping acts to activate the acceptor impurity Be atom, so that the acceptor level shifts toward the low energy direction. Codoping has a higher acceptor atom concentration than single doping and reduces the degree of localization. The optical properties are also changed greatly: the second dielectric peak appeared in the imaginary part of the dielectric function of the S atom doped aluminum nitride nanosheet, and the Be doped and Be-S codoping broadens the energy range of the loss spectrum. The peak decreases and moves to the high energy zone.
The influences of Be instead of Al, S instead of N and Be-S codoping on the electronic structures and optical properties of aluminum nitride nanosheets have been investigated by first-principles method based on the density function theory with the generalized gradient approximation. The calculation results show that the doping changes the band gap of the aluminum nitride nanosheet, but it still shows the semiconductor characteristics. The type of Be-doped has a little effect on the crystal structure of aluminum nitride nanosheet, while S-doped and Be-S codoping make aluminum nitride nanosheets have different degrees of bending. At the same time, the S atom in the Be-S codoping acts to activate the acceptor impurity Be atom, so that the acceptor level shifts toward the low energy direction. Codoping has a higher acceptor atom concentration than single doping and reduces the degree of localization. The optical properties are also changed greatly: the second dielectric peak appeared in the imaginary part of the dielectric function of the S atom doped aluminum nitride nanosheet, and the Be doped and Be-S codoping broadens the energy range of the loss spectrum. The peak decreases and moves to the high energy zone.
引文
[1] Novoselov K S,Geim A K,Morozov S V,et al.Electric field effect in atomically thin carbon films [J].Science,2004,306:666.
[2] Gholami S,Rad A S,Heydarinasab A,et al,Adsorption of adenine on the surface of nickel-decorated graphene:A DFT study [J].J.Alloys Compd.,2016,686:662.
[3] Thakur J,Saini H S,Singh M,et al.Quest for magnetism in graphene via Cr- and Mo-doping:a DFT approach [J].Physica E,2016,78:35.
[4] Rad A S,Zareyee D,Peyravi M,et al.Surface study of gallium- and aluminum- doped graphenes upon adsorption of cytosine:DFT calculations [J].Appl.Surf.Sci.,2016,390:444.
[5] Xiao M X,Ao Z M,Xu T H,et al.Strain modulating half-metallicity of semifluorinated GaN nanosheets [J].Chem.Phys.Lett.,2016,653:42.
[6] Zhi C Y,Bando Y,Tang C C,et al.Large‐scale fabrication of boron nitride nanosheets and their utilization in polymeric composites with improved thermal and mechanical properties [J].Adv.Mater.,2010,21:2889.
[7] Zhang X,Liu Z,Hark S,Synthesis and optical characterization of single-crystalline AlN nanosheets [J].Solid State Commun.,2007,143:317
[8] Xia S H,Liu L,Diao Y,et al.Atomic structures and electronic properties of III-nitride alloy nanowires:a first-principle study [J].Comp.Theor.Chem.,2016,1096:45.
[9] Bagheri Z,Peyghan A A,DFT study of NO2 adsorption on the AlN nanocones [J],Comp.Theor.Chem.,2013,1008:20.
[10] Qi Y Y,Zhang Y,Zhang J M,et al.Structural and electronic properties of a single C chain doped zigzag AlN nanoribbon [J].Comp.Theor.Chem.,2011,974:151.
[11] Valedbagi S,Fathalian A,Elahi SM,Electronic and optical properties of AlN nanosheet:An ab initio study [J].Opt.Commun.,2013,309:153.
[12] Yücel I,Cakmak S,Artuc E.Effects of substitution on electronic and optic properties of Ga and P doped AlN nanosheets [J].Optik,2017,144:498.
[13] Yuan J H,Gao B,Wang W,et al.First-principles study on electronic and magnetic properties of Ti,Cu,and Zn-doped AlN nanosheets [J].J.At.Mol.Phys.,2016,33:184 (in Chinese) [袁俊辉,高博,汪文,等.Ti、Cu和Zn掺参AlN纳米片电磁性质的等一性原理研究[J].原子与分子物理学报,2016,33:184]
[14] Perdew J P,Burke K,Ernzerhof M.Generalized gradient approximation made simple [J].Phys.Rev.Lett.,1996,77:3865.
[15] Monkhorst H,Pack J,Special points for Brillouin-zone integrations [J].Phys.Rev.B,1976,13:5188.
[2] Gholami S,Rad A S,Heydarinasab A,et al,Adsorption of adenine on the surface of nickel-decorated graphene:A DFT study [J].J.Alloys Compd.,2016,686:662.
[3] Thakur J,Saini H S,Singh M,et al.Quest for magnetism in graphene via Cr- and Mo-doping:a DFT approach [J].Physica E,2016,78:35.
[4] Rad A S,Zareyee D,Peyravi M,et al.Surface study of gallium- and aluminum- doped graphenes upon adsorption of cytosine:DFT calculations [J].Appl.Surf.Sci.,2016,390:444.
[5] Xiao M X,Ao Z M,Xu T H,et al.Strain modulating half-metallicity of semifluorinated GaN nanosheets [J].Chem.Phys.Lett.,2016,653:42.
[6] Zhi C Y,Bando Y,Tang C C,et al.Large‐scale fabrication of boron nitride nanosheets and their utilization in polymeric composites with improved thermal and mechanical properties [J].Adv.Mater.,2010,21:2889.
[7] Zhang X,Liu Z,Hark S,Synthesis and optical characterization of single-crystalline AlN nanosheets [J].Solid State Commun.,2007,143:317
[8] Xia S H,Liu L,Diao Y,et al.Atomic structures and electronic properties of III-nitride alloy nanowires:a first-principle study [J].Comp.Theor.Chem.,2016,1096:45.
[9] Bagheri Z,Peyghan A A,DFT study of NO2 adsorption on the AlN nanocones [J],Comp.Theor.Chem.,2013,1008:20.
[10] Qi Y Y,Zhang Y,Zhang J M,et al.Structural and electronic properties of a single C chain doped zigzag AlN nanoribbon [J].Comp.Theor.Chem.,2011,974:151.
[11] Valedbagi S,Fathalian A,Elahi SM,Electronic and optical properties of AlN nanosheet:An ab initio study [J].Opt.Commun.,2013,309:153.
[12] Yücel I,Cakmak S,Artuc E.Effects of substitution on electronic and optic properties of Ga and P doped AlN nanosheets [J].Optik,2017,144:498.
[13] Yuan J H,Gao B,Wang W,et al.First-principles study on electronic and magnetic properties of Ti,Cu,and Zn-doped AlN nanosheets [J].J.At.Mol.Phys.,2016,33:184 (in Chinese) [袁俊辉,高博,汪文,等.Ti、Cu和Zn掺参AlN纳米片电磁性质的等一性原理研究[J].原子与分子物理学报,2016,33:184]
[14] Perdew J P,Burke K,Ernzerhof M.Generalized gradient approximation made simple [J].Phys.Rev.Lett.,1996,77:3865.
[15] Monkhorst H,Pack J,Special points for Brillouin-zone integrations [J].Phys.Rev.B,1976,13:5188.