研究目的
To analyze the vacancy defects in single vacancy and double vacancy configurations with different symmetry on graphene sheet for understanding the electronic as well as transport properties and examine their suitability for ammonia gas sensing.
研究成果
The study concludes that single vacancy defected graphene exhibits improved adsorption and sensing of NH3 as compared to its pristine and double vacancy defected counterpart, with a high sensing capability of 78.40%.
研究不足
The study focuses on theoretical analysis using DFT and NEGF approaches, which may not fully capture all experimental conditions and practical challenges in fabricating defected graphene-based sensors.
1：Experimental Design and Method Selection:
Density functional theory (DFT) and non-equilibrium Green’s function (NEGF) framework implemented through an Ab-initio package ATK-VNL.
2：Sample Selection and Data Sources:
A graphene supercell composed of 50 carbon atoms is considered as the basic structure. Defected graphene was built by introducing carbon vacancy in pristine graphene.
3：List of Experimental Equipment and Materials:
ATK-VNL package, standard norm-conserving Trouiller and Martins pseudo potentials, generalized gradient approximation (GGA) parameterized by the revised Perdew Burke Ernzerhof (RPBE) model, double zeta double polarised (DZDP) basis set.
4：Experimental Procedures and Operational Workflow:
All the configurations are fully relaxed by an optimization process, appends till a
5：02eV/? force. The k-point sampling of (9x9x1) has been considered for Brillouin-zone integration via Monkhorst Pack grid scheme. Data Analysis Methods:
The transmission coefficient T(E) has been computed using Landauer formula. The current has been calculated using non-equilibrium Green’s function (NEGF) formalism and quasi Newton method.
独家科研数据包，助您复现前沿成果，加速创新突破
获取完整内容
