The Defects Effect on Electronic and Structural Properties for Boron – Nitride Sulfide Ribbons as a Gas Sensor Using DFT

Abstract

In this research study the effect defect on edge of boron – nitride ribbons using first principle study by function B3LYP with large basis set 6-31G. After complete relax replace boron atom by sulfur atom to modify ribbons sensing gas. We using (O2, NH3, CO and NO) gases to determine the ability of sensing depending on adsorption energy and total energy. All bond length are agreements with previous study for B-N, C-O, N-H, O2, N-O and N-S with bond length (1.45 – 1.4338), (1.4090 – 1.3545), (1.012 – 1.0122), (1.4722), (1.3988) and (1.6868) Angstrom. The best position for sensitivity for mixing gases equal (1.75) Angstrom with total energy -1797.434 a.u., this value of energy refer to stability of sensor energy. All sample under study that describe as semiconductor device that using in sensing gas particle depending on energy gap values in electron volt unit varies (0.6 – 1.1). The result from this research is change the insulator state of boron – nitride ribbon to semiconductor state depending on defect on edge of ribbons. Adsorption energy calculation classified that CO gas molecule have high ability of interaction with ribbon resulting from chemical adsorption. Other ribbon have interaction energy is low compared with CO gas molecule. All calculation employed using Gaussian 09 program.