Opto-electronic properties of rutile SnO2 and orthorhombic SnS and SnSe compounds

Elementary energy bands in isovalent IV–VI orthorhombic and cubic crystals and their solid solutions

“…2) is observed around the S atoms and can be explained by the attraction of electrons from the outer shells of Sn atoms during formation of bonds with considerable covalency. Therefore, one can conclude that both the Sn and S atoms are involved in the formation of the valence band of SnS, which agrees with the partial densities of states presented in [27][28][29].…”

“…As it follows from (29) and Table 12, the obtained band representation cannot be assigned to a single Wyckoff position a or b of the space group 2 2v…”

Optoelectronic properties of single-layer, double-layer, and bulk tin sulfide: A theoretical study

“…This approach has been shown to describe SnS with satisfactory (albeit fortuitous) accuracy compared to experiment 12 and with much less computational effort compared to approaches that aim at higher accuracy, for instance with the use of hybrid functionals. 12,30,32,45 Thus, it provides a reasonable way to address the elastic properties of the material in the various forms we considered here. On the other hand, LDA typically underestimates the fundamental band gap of semiconductors and insulators.…”

“…13,[16][17][18][19][20] General strategies for tuning the properties of the material, also relevant to the fabrication of novel electronic devices, include the use of atomically thin compounds [21][22][23][24] and the application of mechanical strain. [25][26][27] SnS has been extensively investigated in its bulk form [28][29][30][31][32][33][34] but few-layer and single-layer structures remain largely unexplored. 8,35 The measured properties of SnS samples depend on the synthesis route.…”

“…9,[36][37][38][39] Theory and atomistic simulation can contribute significantly in clarifying how the properties of SnS and other layered semiconductors depend on the atomicscale structural features. 12,25,27,30,32,40,41 Here, we use firstprinciples calculations based on density functional theory and the GW approximation to the electron self-energy to study trends in the electronic and optical properties of model single-layer, double-layer, and bulk structures of SnS. Specifically, we calculate the indirect and direct band gaps and the dielectric functions, which depend on the number of layers and the separation between them: the direct band gap narrows in going from single-layer to bulk SnS or by applying tensile strain along the layer stacking direction.…”