2015/09/20 by Babu Ram, Ram, Babu, Aaditya Manjanath +3
Energy · Materials Science · #2D Materials and Applications #Advanced Photocatalysis Techniques #FOS: Physical sciences #Heusler alloys: electronic and magnetic properties #MXene and MAX Phase Materials #Materials Science (cond-mat.mtrl-sci)
paper · pdf · doi:10.48550/arxiv.1509.05999
openalex publication_date 2015/09/20 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
Controlled variation of the electronic properties of 2D materials by applying\nstrain has emerged as a promising way to design materials for customized\napplications. Using first principles density functional theory calculations, we\nshow that while the electronic structure and indirect band gap of\nSnS_\2 do not change significantly with the number of layers, they\ncan be reversibly tuned by applying biaxial tensile (BT), biaxial compressive\n(BC), and normal compressive (NC) strains. Mono to multilayered\nSnS_\2 exhibit a reversible semiconductor to metal transition (S-M)\nat strain values of 0.17, -0.26, and -0.24 under BT, BC, and NC strains,\nrespectively. Due to weaker interlayer coupling, the critical strain value\nrequired to achieve S-M transition in SnS_\2 under NC strain is much\nhigher than for MoS_\2. The S-M transition for BT, BC, and NC strains\nis caused by the interaction between the S-pz and Sn-s, S-px/py and\nSn-s, and S-pz and Sn-s orbitals, respectively.\n