Atomic structures and electronic properties of III-nitride alloy nanowires: A first-principle study
作者： Sihao Xia , Lei Liu , Yu Diao , Yike Kong
DOI: 10.1016/J.COMPTC.2016.09.034
关键词:
摘要: Abstract On the basis of first-principle calculations, wurtzite Ga 1−x Al x N, 1−y In y 1−z z N (x/y/z = 0, 0.167, 0.333, 0.500, 0.667, 0.833) nanowires along [0 0 1] growth direction are investigated. Atomic structures and electronic properties, including formation energy, atomic structures, bond lengths, E-Mulliken distributions, band density states these ternary III-nitride discussed. Results suggest that atoms can enhance stability alloys, oppositely, reduce stability. After optimization, Ga, tend to move outwards while slightly inwards. For all alloy nanowires, lengths from long short abide by an order as: In-N, Ga-N, Al-N, vary with different composition. Ga-N shows strongest covalence, followed covalence Al-N is weakest. All indirect bandgap semiconductors wide gaps thus suitable for applications in flexible pulse wave sensors, light-emitting diodes ultraviolet light detecting. With increasing constituent, constituent increase, decrease respectively. changes compositions, variation trend bowing parameters similar bulk phase N. The depend on hybridization s p 2s 2p states, additionally, 3d 4d only contribute lower valence band.
sci-hub.se 参考文章(27)
Mingzhu Yang, Benkang Chang, Guanghui Hao, Honggang Wang, Meishan Wang, Optoelectronic properties of GaN, AlN, and GaAlN alloys Optik. ,vol. 126, pp. 3357- 3361 ,(2015) , 10.1016/J.IJLEO.2015.07.096
Zhihua Xiong, Lanli Chen, Dongmei Li, Qixin Wan, Structure and electrical properties of [0001] GaN nanowires Photonics and Optoelectronics Meetings (POEM) 2009: Solar Cells, Solid State Lighting, and Information Display Technologies. ,vol. 7518, ,(2009) , 10.1117/12.842319
Xiu-Juan Du, Zheng Chen, Jing Zhang, Chuan-Sheng Yao, Cheng Chen, None, First-principles studies on stabilities and electronic properties of AlN nanostructures Superlattices and Microstructures. ,vol. 52, pp. 662- 668 ,(2012) , 10.1016/J.SPMI.2012.06.030
Damien J. Carter, Julian D. Gale, Bernard Delley, Catherine Stampfl, Geometry and diameter dependence of the electronic and physical properties of GaN nanowires from first principles Physical Review B. ,vol. 77, pp. 115349- ,(2008) , 10.1103/PHYSREVB.77.115349
Saniya Deshpande, Junseok Heo, Ayan Das, Pallab Bhattacharya, None, Electrically driven polarized single-photon emission from an InGaN quantum dot in a GaN nanowire Nature Communications. ,vol. 4, pp. 1675- ,(2013) , 10.1038/NCOMMS2691
John P. Perdew, Kieron Burke, Matthias Ernzerhof, Generalized Gradient Approximation Made Simple Physical Review Letters. ,vol. 77, pp. 3865- 3868 ,(1996) , 10.1103/PHYSREVLETT.77.3865
Zhiguo Wang, Chunlai Zhang, Jingbo Li, Fei Gao, William J. Weber, First principles study of electronic properties of gallium nitride nanowires grown along different crystal directions Computational Materials Science. ,vol. 50, pp. 344- 348 ,(2010) , 10.1016/J.COMMATSCI.2010.08.024
R. E. Nahory, M. A. Pollack, W. D. Johnston, R. L. Barns, Band gap versus composition and demonstration of Vegard’s law for In1−xGaxAsyP1−y lattice matched to InP Applied Physics Letters. ,vol. 33, pp. 659- 661 ,(1978) , 10.1063/1.90455
Nannan Fu, Enling Li, Zhen Cui, Deming Ma, Wei Wang, Yulong Zhang, Sha Song, Jie Lin, The electronic properties of phosphorus-doped GaN nanowires from first-principle calculations Journal of Alloys and Compounds. ,vol. 596, pp. 92- 97 ,(2014) , 10.1016/J.JALLCOM.2014.01.186
Mingzhu Yang, Benkang Chang, Feng Shi, Hongchang Cheng, Meishan Wang, Atomic geometry and electronic structures of Be-doped and Be-, O-codoped Ga0.75Al0.25N Computational Materials Science. ,vol. 99, pp. 306- 315 ,(2015) , 10.1016/J.COMMATSCI.2014.12.025