Modifying Electronic and Elastic Properties of 2-Dimensional [110] Diamond by Nitrogen Substitution

Abstract

One type of two-dimensional diamonds that are derived from [111] direction, so-called diamane, has been previously shown to be stabilized by N-substitution, where the passivation of dangling bonds is no longer needed. In the present work, we theoretically demonstrated that another type of two-dimensional diamonds derived from [110] direction exhibiting a washboard conformation can also be stabilized by N-substitution. Three structural models of washboard-like carbon nitrides with compositions of C6N2, C5N3, and C4N4 are studied together with the fully hydrogenated washboard-like diamane (C8H4). The result shows that the band gap of this type structure is only open the dangling bonds that are entirely diminished through N-substitution. By increasing the N content, the C11 and C22 are softer and the C33 is stiffer where their bulk modulus are in the same order, which is approximately 550 GPa. When comparing with the hydrogenated phase, the N-substituted phases have higher elastic constants and bulk modulus, suggesting that they are possibly harder than the fully hydrogenated diamane.

Progress in Diamanes and Diamanoids Nanosystems for Emerging Technologies

“…High pressure can be used to synthesize diamane stabilized at 5 GPa. [ 54 ] In the formation of hydrogenated diamane by the application of high pressure and temperature, a trilayer of graphene was compressed. Stabilization of the graphene product by providing a few GPa of pressure known as quenching must be utilized under ambient conditions after the synthesis.…”

“…During the last 5 years, nitrogen, boron, sulfur, and lithium atoms have already been used as dopants, but explorations of other dopants are also developing rapidly. [44,54,55] These methods bring in new opportunities for discovering exciting properties of diamanes, which are very important for quantum electronics and the next generation energy storage devices.…”

“…Indeed, the configuration of NCCC, CNCC, NCCN, and CNCN have been reported by the substitution of nitrogen in graphene, resulting in different diamane structures, as depicted in Figure 10b,c. [39,54] In recent years, a variety of heteroatoms has been investigated. It is concluded that larger hetero size atoms such as sulfur caused instability and structural deformation in diamanes; whilst smaller substitution atoms such as nitrogen and boron provided additional stability.…”

“…Similar to graphene, these dopants close the energy gap, narrow the bandgap, and open magnetic properties rather than electronic properties of diamane. [ 41,54 ] Strong ferromagnetic and paramagnetic behavior have been demonstrated in diamanes in the case of nitrogen doping, owing to the involvement of lone pair electrons of nitrogen in ring current. However, nitrogen substitution in the case of graphene showed weak ferromagnetic behavior, while nitrogen‐vacancy on the surface showed paramagnetic performance, owing to more defects on edges of graphitic carbon.…”

Ultra-Thin Carbon Films: The Rise of sp3-C-Based 2D Materials?

“…The other articles concern sp 3 -carbon-related materials, starting with the research paper by Pakornchote and coworkers, which deals with the modification of electronic and elastic properties of 2D [110] diamond by nitrogen substitution [14]. The authors theoretically demonstrate that 2D diamond derived from the [110] direction exhibiting a washboard conformation can also be stabilized by N-substitution, as was previously shown in the case of 2D diamond that is derived from the [111] direction.…”