NO2 detection by nanosized AlN sheet in the presence of NH3: DFT studies

A FIRST-PRINCIPLES INVESTIGATION OF LITHIUM ADSORPTION AND DIFFUSION ON BN, AlN AND GaN MONOLAYERS

“…For the sake of comparison, we firstly obtained structure optimization calculations for the bare h-XN monolayers. The optimized lattice parameters as 2.51, 3.11, 3.21 Å for h-BN, h-AlN and h-GaN, respectively and corresponding bond lengths are dBN=1.45, dAlN=1.80 and dGaN=1.85 Å, which are compatible with the literature [27,[36][37][38][39][40]. The top view of the crystal structure of h-XN monolayers is illustrated in Figure 1 (a).…”

B 36 borophene as an electronic sensor for formaldehyde: Quantum chemical analysis

“…Until now, numerous studies have focused on the graphene-like inorganic and all-boron monolayers because they are of great importance as graphenes [33][34][35][36][37][38][39][40][41][42][43]. Since all-boron honeycomb hexagonal networks are electron deficient, it has been found that B atoms cannot generate these kinds of structures [42].…”

Rh-doped MoSe2 as a toxic gas scavenger: a first-principles study

“…Materials such as hexagonal boron nitride, 10 antimonene, 11 phosphorene 12 and silicene 13 have become the focus of the sensing eld, in order to nd candidate materials having the advantages of graphene such as high carrier mobility and strong chemical activity for gas interaction, 14,15 as well as semiconducting properties. In the meanwhile, group III-V nitrides, particularly AlN and InN, 16,17 have been regarded as promising structures for gas sensing, 18,19 and the experimental breakthrough in the synthesis of InN 20 makes it possible to be used as a substitute for graphene with inherent bandgap characteristics. 21 Very recently, 2D transition metal dichalcogenides (TMDs), especially MoS 2 monolayers, [22][23][24] have attracted much attention as alternative materials to conventional metal oxides for chemical sensing devices.…”