Theoretical analysis on the structure and properties of thiourea dioxide crystal |
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| Authors: | G Y Fang X H Li S Wang J J Lin W H Zhu |
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| Institution: | 1. School of Chemistry and Materials Engineering , Wenzhou University , Wenzhou, 325035, P. R. China;2. Department of Chemistry , Nanjing University of Science and Technology , Nanjing, 210094, P. R. China;3. School of Chemistry and Materials Engineering , Wenzhou University , Wenzhou, 325035, P. R. China;4. Department of Chemistry , Nanjing University of Science and Technology , Nanjing, 210094, P. R. China |
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| Abstract: | The equilibrium geometry, electronic structure and optical properties of thiourea S, S-dioxide crystal have been studied using DFT within generalized gradient approximation (GGA) and the local density approximation (LDA), implemented using ultrasoft pseudo-potentials. The optimum bulk geometry is in good agreement with crystallographic data. An analysis of electronic structure, charge and bond order is presented. The energy gap of thiourea dioxide with GGA and LDA calculation is 3.217 or 3.210 eV, respectively, indicating that the compound is an insulator. The calculated absorption spectrum shows a number of absorption peaks, which are believed to be associated with different exciton states, in the fundamental absorption region. |
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| Keywords: | Thiourea S S-Dioxide (formamidinesulfinic acid aminoiminomethanesulfinic acid or AIMSA) Density functional theory (DFT) Electronic structure Optical properties |
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