第一性原理研究二维GaN的电子结构和光学性能
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摘要
二维GaN是一种性能优良的半导体光电材料,用途广泛。因此,基于密度泛函理论采用广义梯度近似方法系统研究单层、双层和三层二维GaN的电子结构和光学性质,并与三维GaN体材料进行比较。结果表明:随着维数的降低,二维GaN的能带变宽,各能级的能量值起伏变大;不同于三维GaN,二维GaN量子尺寸效应明显,N的2s态和2p态相互作用增强,出现能带重叠,呈现较好的导电特性;分析费米能级发现导带底附近存在明显表面态,这是因为Ga的4s电子态的贡献;随着二维GaN层数的增加,对紫外光的反射特性越来越好,在特定的能量范围内,二维GaN的能量损失为零。由此可知,研究二维GaN的电子结构和光学性质有助于二维GaN在纳米光电器件中的应用。
Two-dimensional GaN is a type outstanding semiconductor with important applications in photoelectric field. Based on density functional theory using the generalized gradient approximation method,the electronic and optical properties of single,double and three layers two-dimensional GaN have been investigated,which is compared with three-dimensional GaN. The results show that with the reduction of dimensionality,the energy band structure of the two-dimensional GaN has been changed greatly,the energy band has been widened,and the value of each energy level has been fluctuated.Different from the three-dimensional GaN,the quantum size effect of two-dimensional GaN is obvious,for the reason that the interaction between the N 2 s and 2 p state is enhanced and the overlap of band appears,leading to good conductivity. Analyzing the Fermi energy level,there exists obvious surface state near the bottom,which is mainly contributed by Ga 4 s state. With the increase of the number of layers for two-dimensional GaN,the metallic reflection characteristics for ultraviolet light are getting better. In the specific energy range,the energy loss of two-dimensional GaN becomes zero. These results are helpful for applications of two-dimensional GaN in nanometer photoelectric devices.
Two-dimensional GaN is a type outstanding semiconductor with important applications in photoelectric field. Based on density functional theory using the generalized gradient approximation method,the electronic and optical properties of single,double and three layers two-dimensional GaN have been investigated,which is compared with three-dimensional GaN. The results show that with the reduction of dimensionality,the energy band structure of the two-dimensional GaN has been changed greatly,the energy band has been widened,and the value of each energy level has been fluctuated.Different from the three-dimensional GaN,the quantum size effect of two-dimensional GaN is obvious,for the reason that the interaction between the N 2 s and 2 p state is enhanced and the overlap of band appears,leading to good conductivity. Analyzing the Fermi energy level,there exists obvious surface state near the bottom,which is mainly contributed by Ga 4 s state. With the increase of the number of layers for two-dimensional GaN,the metallic reflection characteristics for ultraviolet light are getting better. In the specific energy range,the energy loss of two-dimensional GaN becomes zero. These results are helpful for applications of two-dimensional GaN in nanometer photoelectric devices.
引文
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[3]李建华,崔元顺,陈贵宾. Ga N结构相变、电子结构和光学性质[J].光子学报,2013,42(2):161-166.
[4]张恒. Ga N和SnS2基低维体系的电子结构和光学性质[D].新乡:河南师范大学,2015.
[5] Novoselov K S,Geim A K,Morozov S V,et al. Electric field effect in atomically thin carbon films[J]. Science,2004,306(5696):666-669.
[6]张文毓,全识俊.石墨烯应用研究进展[J].传感器世界,2011,17(5):6-11.
[7]赵冬梅,李振伟,刘领弟,等.石墨烯/碳纳米管复合材料的制备及应用进展[J].化学学报,2014,72(2):185-200.
[8] Chen G X,Li X G,Wang Y P,et al. Two-dimensional lateral Ga N/SiC heterostructures:First-principles studies of electronic and magnetic properties[J]. Physical Review B,2017,95:045302.
[9] Al Balushi Z Y,Wang K,Ghosh R K,et al. Two-dimensional gallium nitride realized via graphene encapsulation[J]. Nature Materials,2016,15:1166-1171.
[10] Lucking M C,Xie W Y,et al. Universal stability of two-dimensional traditional semiconductors[J]. Research Gate,2016:1611. 00121.
[11] Sanders N,Bayerl D,Shi G S,et al. Electronic and Optical Properties of Two-Dimensional Ga N from First-Principles[J]. Nano Letters,2017,17:7345-7349.
[12] Zhang H,Meng F S,Wu Y B. Two single-layer porous gallium nitride nanosheets:A first-principles study[J]. Solid State Communications,2017,250:18-22.
[13]杜玉杰,常本康,张俊举,等. Ga N(0001)表面电子结构和光学性质的第一性原理研究[J].物理学报,2012,61(6):414-420.
[14]董艳锋,李英.过渡金属掺杂Ga N的电子结构和光学性质理论研究[J].计算物理,2016,33(4):490-498.
[15]阮兴祥,张富春,张威虎.应力条件下Ga N电子结构及光学性质研究[J].激光与光电子学进展,2014,51(09):173-179.
[16]黄保瑞,张富春,崔红卫. Ga N电子结构与光学性质的第一原理研究[J].河南科学,2016,34(1):16-19.
[17] Kresse G,Hafner J. Ab initio molecular dynamics for liquid metals[J]. Physical Review B,1993,47:558.
[18] Kresse G,Hafner J. Ab initio molecular-dynamics simulation of the liquid-metal-amorphous-semiconductor transition in germanium[J]. Physical Review B,1994,49:14251.
[19] Kresse G,Furthmüller J. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set[J].Computational Material Science,1996,6:15-50.
[20] Kresse G,Furthmüller J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set[J]. Physical Review B,1996,54:11169.
[21] Perdew J P,Burke K,Ernzerhof M. Generalized Gradient Approximation Made Simple[J]. Physical Review Letters,1996,77:3865.
[22] Kresse G,Joubert D. From ultrasoft pseudopotentials to the projector augmented-wave method[J]. Physical Review B,1999,59:1758.
[23] Grimme S. Semiempirical GGA type density functional constructed with a long-range dispersion correction[J]. Journal of Computational Chemistry,2006,27:1787.
[24] Singh A K,Hennig R G. Computational synthesis of single-layer Ga N on refractory materials[J]. Applied Physics Letters,2014,105:051604.
[25] Heyd J,Scuseria G E,Ernzerhof M. Hybrid Functionals Based on a Screened Coulomb Potential[J]. The Journal of Chemical Physics,2003,118:8207-8215.
[26]黄昆.固体物理学[M].北京:高等教育出版社,1988.
[27] Saniz R,Ye L H,Shishidou T,et al. Structural,electronic,and optical properties of Ni Al3:first-principles calculations[J]. Physical Review B,2006,74(1):014209.
[28] Huang Z,LüT Y,Wang H Q,et al. Electronic and thermoelectric properties of the group-III nitrides(BN,Al N and Ga N)atomic sheets under biaxial strains[J]. Computational Materials Science,2017,130:232-241.