A DFT study of defects in SnO monolayer and their interaction with O2 molecule

Layer-dependent electronic and optical properties of tin monoxide: a potential candidate in photovoltaic applications

“…The structure of the bulk SnO unit cell adopts the tetragonal space group with P4/nmm symmetry, and the lattice parameters are a = b = 3.8 Å and c = 4.84 Å, which are in agreement with those of previous reports. 19,20,[31][32][33][34] SnO layers are separated by a van der Waals gap of 2.51 Å along the [001] stacking direction, which is mainly induced by the dipole-dipole interaction of interlayer lone pair Sn 5s electrons that point toward the interlayer spacing. Each layer adopts a Sn-O-Sn sequence.…”

“…Until now, advanced synthesis methods like hydrothermal and intercalation, 28 liquid phase exfoliation, 26,27 mechanical exfoliation 29,30 and pulsed laser deposition 19 have successfully realized precise control over the thickness of the synthesized SnO nanosheets. That is to say, the electronic and optical properties of SnO, such as band gaps that can range from B4.0 eV to B0.7 eV from monolayer SnO to bulk SnO and adsorption coefficients, [31][32][33][34] can be regulated for realizing applications of SnO in different fields and further improving the performance of the SnO-based electronic devices. Due to the fast carrier transport and separation efficiency, as well as the wide range of tunable band gaps in SnO sheets, one would expect a fine performance of SnO sheets in solar cell applications.…”

Progress on two-dimensional binary oxide materials

“…However, most bulk transition metal oxides have strong interlayer ionic bonds and no obvious layered structure, which makes it difficult to obtain their 2D nanosheets by exfoliation. Non-vdW oxides that are commonly used include In 2 O 3 , 63 TiO 2 , [64][65][66][67][68][69][70][71][72][73] CeO 2 , 74 Gd 2 O 3 , 75 NiO, [76][77][78][79] [87][88][89][90][91][92][93][94][95][96][97][98][99][100][101][102][103][104][105] ZnO, [106][107][108][109][110][111][112][113][114] WO 3 , [48][49][50] and so on. Due to the 3D block structure, only the outermost atoms and active sites on the surface can play a role, while other atoms and active sites are covered, which is far from the full utiliza...…”

Destabilization of Sn2+ 5s2 Lone-Pair States of SnO through Dimensional Crossover

“…Therefore, the hybridization between O 2p and Sn 5s/5p orbitals, arising from the interlayer interaction, 32 weakens, leading to considerable changes in the observable electronic states. Moreover, a previous theoretical study suggested that adsorbed O 2 molecules intercalate in a SnO ML having oxygen vacancies, 49 whereas a perfect SnO ML is strengthened by the physisorption process. 50 The increase in the O/Sn ratio for thin SnO films could have occurred because our thick films had oxygen vacancies (Figure 2A) and were surrounded by O 2 gases during pulsed laser deposition (PLD) growth.…”