in this paper we propose and simulate a new heterostructure mesfet, called δ-doped ldd hmesfet. to improve carrier velocity in vicinity of the source in channel of gaas mesfet, one can replace source with alxga 1-x as. by increasing al content, discontinuity of hetero-interface could be increased. therefore, the velocity increases in the low field. however, increasing al mole fraction in excess...

In this study Bis(1,4-dinitro toprop-2-yl) Nitramine, BNA, was attached to boron nitride nano- cages (B12N12). , thermodynamic parameters of BNA with B12N12 have been computed using one of the methods of density functional theory (B3LYP) In the temperature variety 300 to 400 K each 10 degree one times, were calculated. So these materials were geometrically optimized. After that thermodynamic pa...

An efficient conversion of CO2 into valuable fuels and chemicals has been hotly pursued recently. Here, for the first time, we have explored a series of M12x12 nano-cages (M = B, Al, Be, Mg; X = N, P, O) for catalysis of CO2 to HCOOH. Two steps are identified in the hydrogenation process, namely, H2 activation to 2H*, and then 2H* transfer to CO2 forming HCOOH, where the barriers of two H* tran...

A class of macromolecules based on the architecture of the well-known fullerenes is theoretically investigated. The building blocks used to geometrically construct these molecules are the two dimensional structures: porous graphene and biphenylene-carbon. Density functional-based tight binding methods as well as reactive molecular dynamics methods are applied to study the electronic and structu...

Standard ab initio and density functional calculations are carried out to determine the structure, stability, and reactivity of B(12)N(12) clusters with hydrogen doping. To lend additional support, conceptual DFT-based reactivity descriptors and the associated electronic structure principles are also used. Related cage aromaticity of this B(12)N(12) and nH(2)@B(12)N(12) are analyzed through the...

In this study, the performance of fullerene (C20) and boron nitride cage (B12N12) as a sensing material for detection of proline was evaluated by density functional theory. For this purpose, the structures of proline, C20, B12N12 and the derived products from the proline adsorption on the surface of nanostructures were optimized geometrically. Then, IR and Frontier molecular orbital calculation...

In this study explosive substance [2.4.6] three Nitro Toluene (TNT) was attached with nanostructures of fullerene (C24) and boron nitride nano-cages (B12N12). After that using B3LYP (Becke, three-parameter, Lee-Yang-Parr), a method from density functional theory (DFT), thermodynamic parameters of TNT with foregoing nanostructures, in different conditions of temperature, were computed. To this a...