A systematic classification of film-forming C nP m (1В в‰¤ n, mВ в‰¤В 3) and P n ( nВ в‰¤В 4) species was built by geometric optimizations of different geometries of these small clusters. investigated different P fullerenes, compared them to C fullerenes, and found some pure P cage structures metastable ( 95). Since P shows a great variety of bonding configurations, the possibilities of stable P fullerenes have also been theoretically explored. C, P, and N exhibit similarities in valency, but different electronegativity (C atom electronegativity is higher than that of P atoms, yet lower than that for N). Making use of SGC, the existence of FL phosphorus-carbide (FL-CP x) material was also predicted ( 28, 94). The FL-CN x structure evolution and bonding configurations were successfully described by using SGC, thus contributing to the pioneering knowledge in its growth and characterization ( 74, 78). SGC has been recently used to theoretically study a new class of carbon-based materials that can be unified by the term FL carbon-based solid compounds alloyed with N, P, and F.

By SGC, the interplay between bonding at surfaces and interfaces and the properties of the compounds is also addressed. The structural patterns thus formed are relevant to the film formation and eventually to the assessment of the materialsвЂ™ properties. This enables a variety of precursors for nanostructured compounds to be systematically addressed for their interaction when they form condensed phases. SCG is understood as structural evolution by sequential steps of atomic rearrangement where each step is assigned according to the previous relaxed states ( 78). Recently, the synthetic growth concept (SGC) based on the DFT has been developed for simulations of film formation during vapor phase deposition. Predictive ab-initio simulations constitute a valuable tool to address structural issues in existing nanostructured materials as well as to design novel compounds. These findings have encouraged a number of experimental ( 89вЂ“ 91) and theoretical ( 89, 92, 93) studies of amorphous phosphorus carbide thin films that have concentrated on aspects of their microstructure, bonding, and electrical properties. Having such high P content, the authors termed them вЂamorphous carbon phosphideвЂ™ instead of вЂdoped DLCвЂ™ (the given name was, in fact, wrong because a phosphide is a compound of phosphorus with a less electronegative element, which is not the case for carbon). studied films deposited with P:C ratios up to 3:1, which resulted in being hard and amorphous in nature, and with an optical band gap of 2.1вЂ“2.6В eV ( 87, 88). P-doped DLC films using PH 3 as a gas on RF plasma deposition have resulted in films containing в€ј11В at% phosphorous, with an increase of conductivity of nearly five orders of magnitude ( 85, 86). The incorporation of up to 1% P into DLC films has been reported to reduce the resistivity by 6вЂ“7 orders of magnitude, with no apparent change in the amorphous nature of the carbon films ( 84). The interest of using diamond films for electronic and optoelectronic applications sparked the research on phosphorous-doped DLC films.

Since that time, most of the work on this has been done in the area of organic chemistry, where the so-called organophosphorus compounds, organic compounds containing carbonвЂ“phosphorus bonds, are used primarily in pest control ( 83). The amorphous, white material was spontaneously inflammable when warmed, yielding phosphoric anhydride and carbon dioxide. In 1921, de Mahler reported the synthesis of a new chemical compound containing just carbon and phosphorus ( 82). Hultman, in Comprehensive Materials Processing, 2014 4.15.4 Phosphorous-Carbide Films

Tetragon 10