S. Hasan, A., I. Abbood, H. (2016). Density Function Theory Calculations of Graphene Sheet. Alustath, 8(1), 59-65.
Ali S. Hasan; Hamid I. Abbood. "Density Function Theory Calculations of Graphene Sheet". Alustath, 8, 1, 2016, 59-65.
S. Hasan, A., I. Abbood, H. (2016). 'Density Function Theory Calculations of Graphene Sheet', Alustath, 8(1), pp. 59-65.
S. Hasan, A., I. Abbood, H. Density Function Theory Calculations of Graphene Sheet. Alustath, 2016; 8(1): 59-65.

Density Function Theory Calculations of Graphene Sheet

Journal of Kufa - physics
Article 1, Volume 8, Issue 1, June 2016, Pages 59-65
Authors
Ali S. Hasan; Hamid I. Abbood
Abstract
We investigated the electrical properties of Graphene Sheet by employing the B3LYP/DFT at SIESTA – trunk - 462 of program, and calculated by employing the LDA calculations using the Gollum software . We showed that the studied Graphene Sheet has small energy band gap. Graphene Sheet has high values of ionization potential and electron affinity. It has small value of electrochemical hardness and large value of electronic softness. The calculated density of states and the observed nonzero density of states indicates a finite number of states. The I-V characteristic and conductance curves showed high value of conductivity. Pure Graphene Sheet is suggest that may make it a suitable for thermoelectric applications.
Keywords
Graphene Sheet; Energy gap; V characteristic; conductance and transmission coefficient
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