Computing the band structure and energy gap of penta-graphene by using DFT and G0W0 approximations

Abstract

In this paper, we consider the optimum coordinate of the penta-graphene. Penta-graphene is a new stable carbon allotrope which is stronger than graphene. Here, we compare the band gap of penta-graphene with various density functional theory (DFT) methods. We plotthe band structure of penta-graphene which calculated with the generalized gradient approximation functional HTCH407, about Fermi energy. Then, one-shot GW (G 0 W 0 ) correction for precise computations of band structure is applied. Quasi-direct band gap of penta-graphene is obtained around 4.1-4.3eV by G 0 W 0 correction. Penta-graphene is a semiconductor and can be expected to have broad applications in future, especially in nanoelectronics and nanomechanics.

Hydrogen adsorption on pristine, defected, and 3d-block transition metal-doped penta-graphene

“…As shown in Table 1, PG is a semi-conductor with a band gap of 2.369 eV, (computed using GGA-PBE functional). The band gap agrees well to the value of 2.24 eV (GGA- PBE) and 2.36 eV (GGA-HTCH407) obtained by Rajbanshi et al [28] and Einollahzadeh et al [27], respectively. However, since GGA functionals are known to systematically underestimate Kohn-Sham band gaps, the band gap is lower compared to the value of 3.25 eV of Zhang et al and 4.1e4.3 eV of Einollahzadeh et al which used HSE06 functional and G 0 W 0 correction, respectively [25,27].…”

Studying the electronic and phononic structure of penta-graphane

“…Penta-graphene is meta-stable,[16] but hydrogenation of penta-graphene leads to a more stable structure (penta-graphane). Indeed, we remove free bonds by hydrogenating penta-graphene and sp 2 bonds change to sp 3 bonds.…”

“…[16] The reason for this band gap opening, when penta-graphene is hydrogenated and forms penta-graphane, is that sp 3 bonds are saturated and we have not any free π orbital. The fluctuation of valence band is due to the perturbation solving of G 0 W 0 , which occurs when bands are very close together.…”

“…The band gap of penta-graphene was calculated as 4.1–4.3 eV using the G 0 W 0 approximation. [16] Penta-graphene is meta-stable and has unique properties, making it an interesting topic to study; however, it has not yet been synthesized. Recently, in [17], the authors have shown that penta-graphene cannot be made experimentally, and it rapidly restructures toward graphene.…”

The effect of oxidation on the electronic properties of penta-graphene: first-principles calculation

“…These unique properties make pentagraphene promising for potential applications in optoelectronics, photovoltaics, and electronics. Ever since pentagraphene has been proposed by Zhang et al, 5 there has been a rapid growth in theoretical studies, including ab initio calculations [6][7][8][9] and multiscale simulations, 10,11 to acquire an atomiclevel understanding of the electronic, [6][7][8] magnetic, [12][13][14] mechanical, [15][16][17] and thermal [18][19][20] properties of penta-graphene.…”