Unveiling the structure and electronic characteristics of amorphous GeS for high performance threshold switching

Qiao, Chong; Wang, Shengzhao; Chen, Lanli; Liu, Bin; Bai, Shouyan; Gu, Rongchuan; Wang, Songyou; Wang, Cai-Zhuang; Ho, Kai-Ming; Miao, Xiangshui; Xu, Ming

doi:10.1063/5.0166245

Title: Unveiling the structure and electronic characteristics of amorphous GeS for high performance threshold switching

Journal Article · Tue Sep 12 00:00:00 EDT 2023 · Applied Physics Letters

DOI:https://doi.org/10.1063/5.0166245· OSTI ID:2001264

^[1];

^[1]; Chen, Lanli ^[1]; Liu, Bin ^[1]; Bai, Shouyan ^[1]; Gu, Rongchuan ^[2];

^[3];

^[4]; Ho, Kai-Ming ^[4];

^[2];

^[2]

Nanyang Institute of Technology (China)
Huazhong University of Science and Technology, Wuhan (China)
Fudan University, Shanghai (China)
Ames Laboratory, and Iowa State University, Ames, IA (United States)

Ovonic threshold switching selectors are widely studied owing to the essential application in high density phase-change memory. Amorphous GeS is proposed as a potential candidate for the excellent performance. However, the knowledge of amorphous GeS is still insufficient up to date. Here, we have studied the structure and electronic characteristics of GeS in the amorphization process, by using ab initio molecular dynamics simulations. The results indicate that the amorphous GeS is mainly made up of Ge–S bonds. The Ge- and S-centered clusters are dominantly in the form of octahedral structures in liquid GeS. Furthermore, during the amorphization process, most of Ge-centered clusters become highly coordinated octahedrons while a small number of Ge-centered clusters change to tetrahedrons, and the S-centered clusters deviate from the octahedral structure gradually. In addition, the large bandgap and the relatively small mid-gap states in amorphous GeS lead to a high switching voltage.

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Research Organization:: Ames Laboratory (AMES), Ames, IA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division (MSE); National Natural Science Foundation of China (NSFC)

Grant/Contract Number:: AC02-07CH11358; 62174060

OSTI ID:: 2001264

Report Number(s):: IS-J-11,155; TRN: US2405924

Journal Information:: Applied Physics Letters, Vol. 123, Issue 11; ISSN 0003-6951

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

References (48)

Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Reducing the stochasticity of crystal nucleation to enable subnanosecond memory writing Rao, Feng; Ding, Keyuan; Zhou, Yuxing Science, Vol. 358, Issue 6369 https://doi.org/10.1126/science.aao3212	journal	November 2017
Threshold Switching Behavior of Ag-SiTe-Based Selector Device and Annealing Effect on its Characteristics Song, Bing; Xu, Hui; Liu, Sen IEEE Journal of the Electron Devices Society, Vol. 6 https://doi.org/10.1109/JEDS.2018.2836400	journal	January 2018
Scalability of Sulfur‐Based Ovonic Threshold Selectors for 3D Stackable Memory Applications Jia, Shujing; Li, Huanglong; Liu, Qi physica status solidi (RRL) – Rapid Research Letters, Vol. 15, Issue 6 https://doi.org/10.1002/pssr.202100084	journal	April 2021
An overview of phase-change memory device physics Le Gallo, Manuel; Sebastian, Abu Journal of Physics D: Applied Physics, Vol. 53, Issue 21 https://doi.org/10.1088/1361-6463/ab7794	journal	March 2020
Structural changes during the switching transition of chalcogenide selector devices Guo, Yuzheng; Li, Huanglong; Zhang, Wei Applied Physics Letters, Vol. 115, Issue 16 https://doi.org/10.1063/1.5125215	journal	October 2019
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Kresse, G.; Furthmüller, J. Computational Materials Science, Vol. 6, Issue 1, p. 15-50 https://doi.org/10.1016/0927-0256(96)00008-0	journal	July 1996
Phase-change materials for rewriteable data storage Wuttig, Matthias; Yamada, Noboru Nature Materials, Vol. 6, Issue 11 https://doi.org/10.1038/nmat2009	journal	November 2007
Structure, bonding nature and transition dynamics of amorphous Te Qiao, Chong; Xu, Meng; Wang, Songyou Scripta Materialia, Vol. 202 https://doi.org/10.1016/j.scriptamat.2021.114011	journal	September 2021
Designing crystallization in phase-change materials for universal memory and neuro-inspired computing Zhang, Wei; Mazzarello, Riccardo; Wuttig, Matthias Nature Reviews Materials, Vol. 4, Issue 3 https://doi.org/10.1038/s41578-018-0076-x	journal	January 2019
Evolution of short- and medium-range order in the melt-quenching amorphization of Ge ₂ Sb ₂ Te ₅ Qiao, Chong; Guo, Y. R.; Dong, F. Journal of Materials Chemistry C, Vol. 6, Issue 18 https://doi.org/10.1039/C8TC00549D	journal	January 2018
High‐Throughput Screening for Phase‐Change Memory Materials Liu, Yu‐Ting; Li, Xian‐Bin; Zheng, Hui Advanced Functional Materials, Vol. 31, Issue 21 https://doi.org/10.1002/adfm.202009803	journal	March 2021
LOBSTER : Local orbital projections, atomic charges, and chemical‐bonding analysis from projector‐augmented‐wave‐based density‐functional theory Nelson, Ryky; Ertural, Christina; George, Janine Journal of Computational Chemistry, Vol. 41, Issue 21 https://doi.org/10.1002/jcc.26353	journal	June 2020
Toward ultimate nonvolatile resistive memories: The mechanism behind ovonic threshold switching revealed Noé, Pierre; Verdy, Anthonin; d’Acapito, Francesco Science Advances, Vol. 6, Issue 9 https://doi.org/10.1126/sciadv.aay2830	journal	February 2020
The local structural differences in amorphous Ge-Sb-Te alloys Qiao, Chong; Guo, Y. R.; Wang, J. J. Journal of Alloys and Compounds, Vol. 774 https://doi.org/10.1016/j.jallcom.2018.10.011	journal	February 2019
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/PhysRevB.59.1758	journal	January 1999
Ring statistics analysis of topological networks: New approach and application to amorphous GeS2 and SiO2 systems Le Roux, Sébastien; Jund, Philippe Computational Materials Science, Vol. 49, Issue 1 https://doi.org/10.1016/j.commatsci.2010.04.023	journal	June 2010
Effect of density of localized states on the ovonic threshold switching characteristics of the amorphous GeSe films Ahn, Hyung-Woo; Seok Jeong, Doo; Cheong, Byung-ki Applied Physics Letters, Vol. 103, Issue 4 https://doi.org/10.1063/1.4816349	journal	July 2013
Ovonic Threshold‐Switching Ge _x Se _y Chalcogenide Materials: Stoichiometry, Trap Nature, and Material Relaxation from First Principles Clima, Sergiu; Garbin, Daniele; Opsomer, Karl physica status solidi (RRL) – Rapid Research Letters, Vol. 14, Issue 5 https://doi.org/10.1002/pssr.201900672	journal	February 2020
Revealing the intrinsic nature of the mid-gap defects in amorphous Ge2Sb2Te5 Konstantinou, Konstantinos; Mocanu, Felix C.; Lee, Tae-Hoon Nature Communications, Vol. 10, Issue 1 https://doi.org/10.1038/s41467-019-10980-w	journal	July 2019
Formation of Large Voids in the Amorphous Phase-Change Memory ${Ge}_{2} {Sb}_{2} {Te}_{5}$ Alloy Sun, Zhimei; Zhou, Jian; Blomqvist, Andreas Physical Review Letters, Vol. 102, Issue 7 https://doi.org/10.1103/PhysRevLett.102.075504	journal	February 2009
The Myth of “Metavalency” in Phase‐Change Materials Jones, Robert O.; Elliott, Stephen R.; Dronskowski, Richard Advanced Materials, Vol. 35, Issue 30 https://doi.org/10.1002/adma.202300836	journal	May 2023
Structural phase transitions on the nanoscale: The crucial pattern in the phase-change materials ${Ge}_{2} {Sb}_{2} {Te}_{5}$ and GeTe Akola, J.; Jones, R. O. Physical Review B, Vol. 76, Issue 23 https://doi.org/10.1103/PhysRevB.76.235201	journal	December 2007
Evidence for trap-limited transport in the subthreshold conduction regime of chalcogenide glasses Ielmini, Daniele; Zhang, Yuegang Applied Physics Letters, Vol. 90, Issue 19 https://doi.org/10.1063/1.2737137	journal	May 2007
Crystal orbital Hamilton populations (COHP): energy-resolved visualization of chemical bonding in solids based on density-functional calculations Dronskowski, Richard; Bloechl, Peter E. The Journal of Physical Chemistry, Vol. 97, Issue 33 https://doi.org/10.1021/j100135a014	journal	August 1993
Aging mechanisms in amorphous phase-change materials Raty, Jean Yves; Zhang, Wei; Luckas, Jennifer Nature Communications, Vol. 6, Issue 1 https://doi.org/10.1038/ncomms8467	journal	June 2015
Deep machine learning unravels the structural origin of mid‐gap states in chalcogenide glass for high‐density memory integration Xu, Meng; Xu, Ming; Miao, Xiangshui InfoMat, Vol. 4, Issue 6 https://doi.org/10.1002/inf2.12315	journal	April 2022
Canonical dynamics: Equilibrium phase-space distributions Hoover, William G. Physical Review A, Vol. 31, Issue 3 https://doi.org/10.1103/PhysRevA.31.1695	journal	March 1985
Coexistence of tetrahedral- and octahedral-like sites in amorphous phase change materials Caravati, S.; Bernasconi, M.; Kühne, T. D. Applied Physics Letters, Vol. 91, Issue 17 https://doi.org/10.1063/1.2801626	journal	October 2007
Phase-change materials for non-volatile memory devices: from technological challenges to materials science issues Noé, Pierre; Vallée, Christophe; Hippert, Françoise Semiconductor Science and Technology, Vol. 33, Issue 1 https://doi.org/10.1088/1361-6641/aa7c25	journal	December 2017
Ab initiomolecular dynamics for liquid metals Kresse, G.; Hafner, J. Physical Review B, Vol. 47, Issue 1, p. 558-561 https://doi.org/10.1103/PhysRevB.47.558	journal	January 1993
Hierarchical Short- and Medium-Range Order Structures in Amorphous Ge_xSe_1–x for Selectors Applications Tavanti, Francesco; Dianat, Behnood; Catellani, Alessandra ACS Applied Electronic Materials, Vol. 2, Issue 9 https://doi.org/10.1021/acsaelm.0c00581	journal	August 2020
Local structure origin of ultrafast crystallization driven by high-fidelity octahedral clusters in amorphous Sc _0.2 Sb ₂ Te ₃ Qiao, Chong; Guo, Y. R.; Wang, S. Y. Applied Physics Letters, Vol. 114, Issue 7 https://doi.org/10.1063/1.5085502	journal	February 2019
Ultrafast crystallization mechanism of amorphous Ge15Sb85 unraveled by pressure-driven simulations Qiao, Chong; Bai, Kewu; Xu, Meng Acta Materialia, Vol. 216 https://doi.org/10.1016/j.actamat.2021.117123	journal	September 2021
Extended endurance performance and reduced threshold voltage by doping Si in GeSe-based ovonic threshold switching selectors Li, Xiaodan; Yuan, Zhenhui; Lv, Shilong Thin Solid Films, Vol. 734 https://doi.org/10.1016/j.tsf.2021.138837	journal	September 2021
A unified formulation of the constant temperature molecular dynamics methods Nosé, Shuichi The Journal of Chemical Physics, Vol. 81, Issue 1 https://doi.org/10.1063/1.447334	journal	July 1984
Memristive technologies for data storage, computation, encryption, and radio-frequency communication Lanza, Mario; Sebastian, Abu; Lu, Wei D. Science, Vol. 376, Issue 6597 https://doi.org/10.1126/science.abj9979	journal	June 2022
Electronic structures and local atomic configurations in amorphous GeSe and GeTe Hosokawa, S.; Hari, Y.; Kouchi, T. Journal of Physics: Condensed Matter, Vol. 10, Issue 8 https://doi.org/10.1088/0953-8984/10/8/024	journal	March 1998
A unified mid-gap defect model for amorphous GeTe phase change material Li, Huanglong; Robertson, John Applied Physics Letters, Vol. 116, Issue 5 https://doi.org/10.1063/1.5138998	journal	February 2020
Ultrahigh drive current and large selectivity in GeS selector Jia, Shujing; Li, Huanglong; Gotoh, Tamihiro Nature Communications, Vol. 11, Issue 1 https://doi.org/10.1038/s41467-020-18382-z	journal	September 2020
Relationship between structural order and the anomalies of liquid water Errington, Jeffrey R.; Debenedetti, Pablo G. Nature, Vol. 409, Issue 6818 https://doi.org/10.1038/35053024	journal	January 2001
Low power ovonic threshold switching characteristics of thin GeTe ₆ films using conductive atomic force microscopy Manivannan, Anbarasu; Myana, Santosh Kumar; Miriyala, Kumaraswamy Applied Physics Letters, Vol. 105, Issue 24 https://doi.org/10.1063/1.4904412	journal	December 2014
Cycling Induced Metastable Degradation in GeSe Ovonic Threshold Switching Selector Chai, Zheng; Zhang, Weidong; Clima, Sergiu IEEE Electron Device Letters, Vol. 42, Issue 10 https://doi.org/10.1109/LED.2021.3109582	journal	October 2021
How arsenic makes amorphous GeSe a robust chalcogenide glass for advanced memory integration Gu, Rongchuan; Xu, Meng; Qiao, Chong Scripta Materialia, Vol. 218 https://doi.org/10.1016/j.scriptamat.2022.114834	journal	September 2022
Ab Initio Computer Simulation of the Early Stages of Crystallization: Application to ${Ge}_{2} {Sb}_{2} {Te}_{5}$ Phase-Change Materials Lee, T. H.; Elliott, S. R. Physical Review Letters, Vol. 107, Issue 14 https://doi.org/10.1103/PhysRevLett.107.145702	journal	September 2011
First-principles study of crystalline and amorphous Ge ₂ Sb ₂ Te ₅ and the effects of stoichiometric defects Caravati, S.; Bernasconi, M.; Kühne, T. D. Journal of Physics: Condensed Matter, Vol. 21, Issue 25 https://doi.org/10.1088/0953-8984/21/25/255501	journal	June 2009
Recent Advances on Neuromorphic Devices Based on Chalcogenide Phase‐Change Materials Xu, Ming; Mai, Xianliang; Lin, Jun Advanced Functional Materials, Vol. 30, Issue 50 https://doi.org/10.1002/adfm.202003419	journal	September 2020

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