DFT Based Simulation of H2S Gas Sensing Properties of Doped Graphene

Abstract

-The interactions of P-and S-doped graphene sheets with H2S molecule are investigated based on density functional theory based simulations to analyze the reactivity of these doped graphenes towards H2S. The energetically favourable adsorption configurations of H2S on doped graphene sheets are determined and adsorption energies are calculated. Our results indicate that the structural properties of doped graphene sheets are not influenced much by the adsorption of H2S. The results from charge distribution analysis, electronic band structures and density of states of H2S adsorbed on the doped graphene sheets show that the interactions between H2S and doped graphene sheets does not induce any significant changes in the electronic properties of P-and S-doped graphene.

A graphene-like BeS monolayer as a promising gas sensor material with strain and electric field induced tunable response: a first-principles study

“…[3][4][5][6] Extensive research has been performed to theoretically predict and synthesize monolayer forms of bulk 3D materials. [7][8][9] 2D materials have been used in various applications such as topological insulators, [10][11][12][13][14] spintronic devices, 15,16 memory devices, 17 gas sensor devices 9,11,[18][19][20][21][22][23][24][25][26][27][28][29][30][31] etc. 2D materials demonstrate several exotic properties, such as quantum connement, 32 novel topological phases, 33 and electron super collimation.…”