Migration of nitrogen in hexagonal Ge2Sb2Te5: An ab‐initio study
作者： Sae-Jin Kim , Joohwi Lee , Seung-Cheol Lee , Chan Park , Cheol Seong Hwang
关键词: Metastability 、 Nitrogen 、 Dissociation (chemistry) 、 Chemical physics 、 Atomic physics 、 Ab initio 、 Ab initio quantum chemistry methods 、 Hexagonal crystal system 、 Chemistry 、 Doping 、 Molecule
摘要: The migration barrier energies of the nitrogen atom and N2 molecule, activation barriers for dissociation formation in Ge2Sb2Te5 were calculated by ab-initio methods. Various transition metastable states found along pathway. Migration up to 1.19 eV suggest that it is difficult move from one site any other or diffuse out although doped energetically less stable with respect vacuum. was hardly expected dissociate into atoms vice versa. (© 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim)
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sci-hub.se 参考文章(16)
Zhimei Sun, Jian Zhou, Hyun-Joon Shin, Andreas Blomqvist, Rajeev Ahuja, None, Stable nitride complex and molecular nitrogen in N doped amorphous Ge2Sb2Te5 Applied Physics Letters. ,vol. 93, pp. 241908- ,(2008) , 10.1063/1.3052046
Kihong Kim, Ju-Chul Park, Jae-Gwan Chung, Se Ahn Song, Min-Cherl Jung, Young Mi Lee, Hyun-Joon Shin, Bongjin Kuh, Yongho Ha, Jin-Seo Noh, Observation of molecular nitrogen in N-doped Ge2Sb2Te5 Applied Physics Letters. ,vol. 89, pp. 243520- ,(2006) , 10.1063/1.2408660
M.-C. Jung, Y. M. Lee, H.-D. Kim, M. G. Kim, H. J. Shin, K. H. Kim, S. A. Song, H. S. Jeong, C. H. Ko, M. Han, Ge nitride formation in N-doped amorphous Ge2Sb2Te5 Applied Physics Letters. ,vol. 91, pp. 083514- ,(2007) , 10.1063/1.2773959
S. Privitera, E. Rimini, R. Zonca, Amorphous-to-crystal transition of nitrogen- and oxygen-doped Ge2Sb2Te5 films studied by in situ resistance measurements Applied Physics Letters. ,vol. 85, pp. 3044- 3046 ,(2004) , 10.1063/1.1805200
Sae-Jin Kim, Jung-Hae Choi, Seung-Cheol Lee, Byung-ki Cheong, Doo Seok Jeong, Chan Park, First-principles calculations on the energetics of nitrogen-doped hexagonal Ge2Sb2Te5 Journal of Applied Physics. ,vol. 107, pp. 103522- ,(2010) , 10.1063/1.3428362
YoungKuk Kim, K. Jeong, M.-H. Cho, Uk Hwang, H. S. Jeong, Kinam Kim, Changes in the electronic structures and optical band gap of Ge2Sb2Te5 and N-doped Ge2Sb2Te5 during phase transition Applied Physics Letters. ,vol. 90, pp. 171920- ,(2007) , 10.1063/1.2722203
B. J. Kooi, J. Th. M. De Hosson, Electron diffraction and high-resolution transmission electron microscopy of the high temperature crystal structures of Gexsb2Te3+x (x=1,2,3) phase change material Journal of Applied Physics. ,vol. 92, pp. 3584- 3590 ,(2002) , 10.1063/1.1502915
Peter E. Blöchl, O. Jepsen, O. K. Andersen, Improved tetrahedron method for Brillouin-zone integrations Physical Review B. ,vol. 49, pp. 16223- 16233 ,(1994) , 10.1103/PHYSREVB.49.16223
Eunae Cho, Seungwu Han, Dohyung Kim, Hideki Horii, Ho-Seok Nam, Ab initio study on influence of dopants on crystalline and amorphous Ge2Sb2Te5 Journal of Applied Physics. ,vol. 109, pp. 043705- ,(2011) , 10.1063/1.3553851
G. Kresse, J. Furthmüller, Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Computational Materials Science. ,vol. 6, pp. 15- 50 ,(1996) , 10.1016/0927-0256(96)00008-0