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Effects of Y Dopant on Lattice Distortion and Electrical Properties of In 3 SbTe 2 Phase‐Change Material (Phys. Status Solidi RRL 11/2017)
Author(s) -
Choi Minho,
Choi Heechae,
Kwon Sehyun,
Kim Seungchul,
Lee KwangRyeol,
Ahn Jinho,
Kim Yong Tae
Publication year - 2017
Publication title -
physica status solidi (rrl) – rapid research letters
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.786
H-Index - 68
eISSN - 1862-6270
pISSN - 1862-6254
DOI - 10.1002/pssr.201770356
Subject(s) - dopant , materials science , ternary operation , doping , lattice (music) , condensed matter physics , density functional theory , atom (system on chip) , computational chemistry , chemistry , physics , optoelectronics , computer science , acoustics , programming language , embedded system
Minho Choi et al. (article no. 1700275 ) have investigated a computational high‐throughput screening method to search a suitable doping element for novel phase‐change materials. 29 dopants (Ag, Bi, Co, Cr, Er, Fe, Ga, Gd, Ir, Po, Rh, Ge, Ta, Nb, Sc, Zr, Mo, Si, La, Lu, Tl, V, Pr, Tb, Y, Yb, Cu, Ti, and Zn) have been screened by calculating the doping formation energy and lattice distortion angle with density functional theory when these dopants substitute each host atom – In, Sb, and Te sites in the ternary alloy In 3 SbTe 2 (IST) in this work. Comparing with the 216 supercell model, the authors have confirmed that the 64 model is a fast and effective method to predict a suitable dopant through ab initio molecular dynamics (AIMD) simulations of lattice distortion. Theoretically, Y is predicted as an ideal dopant because of its negative doping formation energy and the largest lattice distortion. Experimentally, the Y‐doped IST shows excellent thermodynamic stability and a fast switching at lower power consumption.