Journal
JOURNAL OF PHYSICAL CHEMISTRY C
Volume 119, Issue 5, Pages 2822-2827Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp510308a
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Funding
- Leading Foreign Research Institute Recruitment Program [2012K1A4A3053565]
- Basic Science Research Program through the National Research Foundation of Korea (NRF) - Ministry of Education, Science, and Technology (MEST) [2013R1A1A2007388]
- National Research Foundation of Korea [2013R1A1A2007388] Funding Source: Korea Institute of Science & Technology Information (KISTI), National Science & Technology Information Service (NTIS)
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We investigate the strain-induced electronic and magnetic properties of single-layer (1L) MoS2 with vacancy defects using the density functional theory calculation. When the tensile strain is applied, 1L-MoS2 with vacancy becomes ferromagnetic and metallic. We elucidate that, from the electronic band structure of vacancy-defect-doped 1L-MoS2, the impurity bands inside the gap play a role of seed to drive novel magnetic and electronic properties as the strain increases. In particular, we also find that 1L-MoS2 with two-sulfur vacancy (V-2S) shows the largest magnetic moment at similar to 14% strain among various vacancy types and undergoes a spin reorientation transition from out-of-plane to in-plane magnetization at similar to 13% strain. This implies that the strain-manipulated 1L-MoS2 with V-2S can be a promising candidate for new spintronic applications.
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