Exploring electronic properties and NO gas sensitivity of Si-doped SW-BNNTs under axial tensile strain
- 146 Downloads
Continuously tuning electronic and magnetic properties of nanomaterials specially by applying an axial tensile strain is a promising route for construction of impending electronic and optoelectronic nanodevices. In the present work, Si doping and axial tensile strain were simultaneously utilized in exploring the structural and electronic properties of single-walled (6,0) Si N , Si B and Si N,B -doped Stone–Wales defective boron nitride nanotubes at M05-2X/6–31+G(d) level. Our findings demonstrate that the Si doping of SW-BNNT destroys the hexagonal BN network and alters the insulating feature of the SW-BNNT. Binding energies of Si-doped SW-BNNTs are estimated to be smaller than un-doped SW-BNNT and decrease continuously upon axial tensile strain. It can be estimated that the Si-doped SW–BNNTs and, in turn, their axial strained forms are more suitable than SW-BNNT one for photoconductivity applications. The unstrained Si N,B has a lower band gap than unstrained Si N and Si B . The results show that the axial tensile strain is not a suitable strategy to improve the conductivity of Si N,B , contrary to those found in Si N and Si B . In the second part of this work, sensitivity of strained and unstrained Si-doped SW-BNNTs toward NO gas is evaluated. The results show that the chemical adsorption of NO is thermodynamically favored in both strained and unstrained forms. Among the Si-doped SW-BNNT–NO complexes, Si N,B -ON1 and Si B -NO2 complexes with adsorption energy of −32.7 and −33.3 kcal mol−1, respectively, are thermodynamically more stable than other complexes. In addition, dispersion-corrected adsorption energies were evaluated at M05-2X-D3/6-31++G(d,p)//M05-2X/6–31+G(d) level of theory. The greatest charge transfer value and change in the band gap upon adsorption was predicted in all complexes. Thus, it is expected that Si-doped SW-BNNT could be a favorable NT for removing and sensing the NO gas.
KeywordsAxial Strain Chemical Hardness Electrophilicity Index Defect Formation Energy Isodensity Surface
Compliance with ethical standards
Conflict of interest
No potential conflict of interest is reported by the authors.
- 32.Miyamoto Y, Rubio A, Berber S, Yoon M, Toanek D (2004) Spectroscopic characterization of Stone-Wales defects in nanotubes. Phys Rev B 691:21413Google Scholar
- 50.Zhao Y, Truhlar DG (2008) The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals. Theor Chem Acc 120:215–241CrossRefGoogle Scholar
- 51.Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Rob MA, Cheeseman JR, Montgomery Jr JA, Vreven T, Kudin KN, Burant JC, Millam JM, Iyengar SS, Tomasi J. Barone V, Mennucci B, Cossi M, Scalmani G, Rega N, Petersson GA, Nakatsuji H, Hada M, Ehara M, Toyota K, Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Klene M, Li X, Knox JE, Hratchian HP, Cross JB, Bakken V, Adamo C, Jaramillo J, Gomperts R, Stratmann RE, Yazyev O, Austin AJ, Cammi R, Pomelli C, Ochterski JW, Ayala PY, Morokuma K, Voth GA Salvador P, Dan-nenberg JJ, Zakrzewski VG, Dapprich S, Daniels AD, Strain MC, Farkas O, Malick DK, Rabuck AD, Raghavachari K, Foresman JB, Ortiz JV, Cui Q, Baboul AG, Clifford S, Cioslowski J, Stefanov BB, Liu G, Liashenko A, Piskorz P, Komaromi I, Martin RL, Fox DJ, Keith T, Al-Laham MA, Peng CY, Nanayakkara A, Challacombe M, Gill PMW, Johnson B, Chen W, Wong MW, Gonzalez C, Pople JA (2004) Gaussian 03, Revision E.01, Gaussian, Inc., Wallingford CTGoogle Scholar
- 53.Beer FP, Johnston ER, Dewolf JT (2006) Mechanics of materials, vol 54. McGraw-Hill Education, New YorkGoogle Scholar
- 55.Neamen DA (2011) Semiconductor physics and devices basic principles, vol 784, 4 th edn. McGraw-Hill, New YorkGoogle Scholar
- 56.Parr RG, Yang W (1989) Density functional theory of atoms and molecules. Oxford University Press, New YorkGoogle Scholar
- 58.Roy RK, Saha S (2010) Studies of regioselectivity of large molecular systems using DFT based reactivity descriptors. Annu Rep C 106:106–118Google Scholar