Density Functional Theory Calculation of Band Gap of Iron (II) disulfide and Tellurium

In this work, the band gap of Iron(II) disulfide and Tellurium were computed using the density functional theory with different meta-GGA functionals. The results showed that the meta-GGA functional M06L gave the closest value of the band gap as 0.96 eV compared to the experimental value of 0.95 eV for Iron(II) disulfide while the meta-GGA functional BJ06 gave the closest value of the band gap as 0.339 eV compared to the experimental value of 0.335 eV for Tellurium. This study showed that the meta-GGA functionals M06L and BJ06 can effectively predict the band gap of Iron(II)disulfide and Tellurium. In general, the use of meta-GGA functionals can be extended to compute the band gap of other semiconductors.

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Defections induced hydrogenation of silicene: a density functional theory calculation study

RSC Advances ◽

10.1039/c6ra11885b ◽

2016 ◽

Vol 6 (74) ◽

pp. 69861-69868 ◽

Cited By ~ 7

Author(s):

Q. G. Jiang ◽

W. C. Wu ◽

J. F. Zhang ◽

Z. M. Ao ◽

Y. P. Wu ◽

...

Keyword(s):

Density Functional Theory ◽

Band Gap ◽

Energy Barrier ◽

Density Functional ◽

Density Functional Theory Calculation ◽

Dissociative Adsorption ◽

Functional Theory ◽

Vacancy Defects ◽

Theory Calculation

Vacancy defects significantly depress the energy barrier for dissociative adsorption of H2 on silicene, which can open the band gap of silicene.

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Correcting the systematic error of the density functional theory calculation: the alternate combination approach of genetic algorithm and neural network

Chinese Physics B ◽

10.1088/1674-1056/19/7/076401 ◽

2010 ◽

Vol 19 (7) ◽

pp. 076401

Author(s):

Wang Ting-Ting ◽

Li Wen-Long ◽

Chen Zhang-Hui ◽

Miao Ling

Keyword(s):

Neural Network ◽

Genetic Algorithm ◽

Density Functional Theory ◽

Systematic Error ◽

Density Functional ◽

Density Functional Theory Calculation ◽

Functional Theory ◽

The Density Functional Theory ◽

Combination Approach ◽

Theory Calculation

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Improved modification for the density-functional theory calculation of thermodynamic properties for C–H–O composite compounds

The Journal of Chemical Physics ◽

10.1063/1.1847632 ◽

2005 ◽

Vol 122 (6) ◽

pp. 064312 ◽

Cited By ~ 7

Author(s):

Min Hsien Liu ◽

Cheng Chen ◽

Yaw Shun Hong

Keyword(s):

Density Functional Theory ◽

Thermodynamic Properties ◽

Density Functional ◽

Density Functional Theory Calculation ◽

Functional Theory ◽

The Density Functional Theory ◽

Theory Calculation

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Investigation of electronic structure of amorphous niobium oxide based on the density functional theory calculation of crystalline niobium pentoxide polymorphs

Journal of the Ceramic Society of Japan ◽

10.2109/jcersj2.16180 ◽

2016 ◽

Vol 124 (12) ◽

pp. 1221-1225 ◽

Cited By ~ 3

Author(s):

Chinatsu OKI ◽

Go SAJIKI ◽

Shinichi SAKIDA ◽

Yasuhiko BENINO ◽

Tokuro NANBA

Keyword(s):

Density Functional Theory ◽

Electronic Structure ◽

Density Functional ◽

Niobium Oxide ◽

Density Functional Theory Calculation ◽

Niobium Pentoxide ◽

Functional Theory ◽

The Density Functional Theory ◽

Theory Calculation

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Oxidative stability and reduction decomposition mechanism studies on a novel salt: lithium difluoro(sulfato)borate

RSC Advances ◽

10.1039/c4ra14057e ◽

2015 ◽

Vol 5 (23) ◽

pp. 18000-18007 ◽

Cited By ~ 2

Author(s):

Shiyou Li ◽

Xiaopeng Li ◽

Hongming Zhang ◽

Liping Mao ◽

Xiaoling Cui

Keyword(s):

Density Functional Theory ◽

Oxidative Stability ◽

Density Functional ◽

Density Functional Theory Calculation ◽

Decomposition Mechanism ◽

Practical Application ◽

Functional Theory ◽

The Density Functional Theory ◽

Theory Calculation

The density functional theory calculation of the oxidative stability and reduction decomposition mechanism is quite an important factor for practical application.

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