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The vast diversity of SOT observed in numerous 2D vdW materials necessitates a screening strategy to identify optimal materials for torque device performance. However, such a strategy has yet to be established. To address this critical issue, a combination of density functional theory and non\u2010equilibrium Green's function is employed to calculate the SOT in various 2D vdW bilayer heterostructures. This leads to the discovery of three high SOT systems: WTe<jats:sub>2<\/jats:sub>\/CrSe<jats:sub>2<\/jats:sub>, MoTe<jats:sub>2<\/jats:sub>\/VS<jats:sub>2<\/jats:sub>, and NbSe<jats:sub>2<\/jats:sub>\/CrSe<jats:sub>2<\/jats:sub>. Furthermore, a figure of merit that allows for rapid and efficient estimation of SOT is proposed, enabling high\u2010throughput screening of optimal materials and devices for SOT applications in the future.<\/jats:p>","DOI":"10.1002\/smll.202308965","type":"journal-article","created":{"date-parts":[[2024,5,2]],"date-time":"2024-05-02T02:40:05Z","timestamp":1714617605000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":3,"title":["First\u2010Principles Simulation and Materials Screening for Spin\u2010Orbit Torque in 2D van der Waals Heterostructures"],"prefix":"10.1002","volume":"20","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-6808-0946","authenticated-orcid":false,"given":"Jinying","family":"Wang","sequence":"first","affiliation":[{"name":"Network for Computational Nanotechnology Purdue University  West Lafayette IN 47907 USA"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Dmitri E","family":"Nikonov","sequence":"additional","affiliation":[{"name":"Components Research Intel  Hillsboro OR 97124 USA"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Hongyang","family":"Lin","sequence":"additional","affiliation":[{"name":"School of Electrical and Computer Engineering Purdue University  West Lafayette IN 47907 USA"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Dain","family":"Kang","sequence":"additional","affiliation":[{"name":"School of Electrical and Computer Engineering Purdue University  West Lafayette IN 47907 USA"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Raseong","family":"Kim","sequence":"additional","affiliation":[{"name":"Components Research Intel  Hillsboro OR 97124 USA"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Hai","family":"Li","sequence":"additional","affiliation":[{"name":"Components Research Intel  Hillsboro OR 97124 USA"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Gerhard","family":"Klimeck","sequence":"additional","affiliation":[{"name":"Network for Computational Nanotechnology Purdue University  West Lafayette IN 47907 USA"},{"name":"School of Electrical and Computer Engineering Purdue University  West Lafayette IN 47907 USA"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2024,5]]},"reference":[{"key":"e_1_2_8_1_1","doi-asserted-by":"publisher","DOI":"10.1038\/nature10309"},{"key":"e_1_2_8_2_1","doi-asserted-by":"publisher","DOI":"10.1126\/science.1218197"},{"key":"e_1_2_8_3_1","doi-asserted-by":"publisher","DOI":"10.1038\/nnano.2013.145"},{"key":"e_1_2_8_4_1","doi-asserted-by":"publisher","DOI":"10.1038\/nmat3823"},{"key":"e_1_2_8_5_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.fmre.2022.05.013"},{"key":"e_1_2_8_6_1","doi-asserted-by":"publisher","DOI":"10.1109\/TMAG.2021.3078583"},{"key":"e_1_2_8_7_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41928-018-0135-8"},{"key":"e_1_2_8_8_1","unstructured":"M.Gupta M.Perumkunnil K.Garello S.Rao F.Yasin G. 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