The bandgap characteristics of semiconductor materials are an important factor when utilizing semiconductor materials for various applications. In this study, based on data provided by AFLOW (Automatic-FLOW for Materials Discovery), the bandgap of a semiconductor material was predicted using only the material’s compositional features. The compositional features were generated using the python module of ‘Pymatgen’ and ‘Matminer’. Pearson’s correlation coefficients (PCC) between the compositional features were calculated and those with a correlation coefficient value larger than 0.95 were removed in order to avoid overfitting. The bandgap prediction performance was compared using the metrics of R2 score and root-mean-squared error. By predicting the bandgap with randomforest and xgboost as representatives of the ensemble algorithm, it was found that xgboost gave better results after cross-validation and hyper-parameter tuning. To investigate the effect of compositional feature selection on the bandgap prediction of the machine learning model, the prediction performance was studied according to the number of features based on feature importance methods. It was found that there were no significant changes in prediction performance beyond the appropriate feature. Furthermore, artificial neural networks were employed to compare the prediction performance by adjusting the number of features guided by the PCC values, resulting in the best R2 score of 0.811. By comparing and analyzing the bandgap distribution and prediction performance according to the material group containing specific elements (F, N, Yb, Eu, Zn, B, Si, Ge, Fe Al), various information for material design was obtained.

To improve photocatalytic performance, CdS nanoparticle deposited TiO2 nanotubular photocatalysts are synthesized. The TiO2 nanotube is fabricated by electrochemical anodization at a constant voltage of 60 V, and annealed at 500 for crystallization. The CdS nanoparticles on TiO2 nanotubes are synthesized by successive ionic layer adsorption and reaction method. The surface characteristics and photocurrent responses of TNT/CdS photocatalysts are investigated by scanning electron microscopy (SEM), X-ray diffraction (XRD), UV-Vis spectrometer and LED light source installed potentiostat. The bandgaps of the CdS deposited TiO2 photocatalysts are gradually narrowed with increasing of amounts of deposited CdS nanoparticles, which enhances visible light absorption ability of composite photocatalysts. Enhanced photoelectrochemical performance is observed in the nanocomposite TiO2 photocatalyst. However, the maximum photocurrent response and dye degradation efficiency are observed for TNT/CdS30 photocatalyst. The excellent photocatalytic performance of TNT/CdS30 catalyst can be ascribed to the synergistic effects of its better absorption ability of visible light region and efficient charge transport process.

밴드갭은 기계적 파동의 전파가 금지되는 특정 주파수 범위를 의미한다. 본 연구는 경사도 기반의 설계 최적화 방법을 사용하여 낮은 가청 주파수 범위에서 밴드갭을 갖는 3차원 켈빈 격자를 설계하는 것을 목적으로 하고 있다. 블로흐 이론을 이용하여 무한주기 격자에서의 탄성파 전파를 해석하고, 기하학적으로 엄밀한 빔 이론에서 선형화를 통해 얻은 전단 변형 가능한 빔 모델을 사용하여 격자 구조 연결선을 모델링하였다. 주어진 격자 구성에서 중립 축 및 단면 두께를 B-spline 함수를 이용한 아이소-지오메트릭 매개화를 통해 설계 변수로 정의하고, 격자 구조의 밴드갭의 크기를 극대화하는 최적 설계를 수행하였다.

Carbazole과 diketopyrrolopyrrole를 기본 골격으로 한 2,5-bis-(2-butyl-octyl)-3,6-bis-[5-(4-carbazol-9-ylphenyl)-thiophen-2-yl] -2,5-dihydro-pyrrolo[3,4-c]pyrrole-1,4-dione (PCTDPP12)을 스즈키 커플링 반응을 이용하여 합성하였다. UV-Visible 분광법으로 확인 한 결과 PCTDPP의 용액과 필름의 최대 흡수 피크는 각각 643 nm와 671 nm이며, PCTDPP12의 광학적 밴드갭은 각각 1.84 eV이다. 열처리에 의해 PCTDPP12의 UV-visible 흡광도 및 최대 흡수 파장이 변화된는 것을 관찰 하였다. 그리고 순환 전압 전류법에 의해 조사한 PCTDPP12의 HOMO 및 LUMO 에너지 준위는 –5.34 eV와 -3.54 eV 이다.

Use of low bandgap polymers is the most suitable way to harvest a broader spectrum of solar radiations for solar cells. But, still there is lack of most efficient low bandgap polymer. In order to solve this problem, we have synthesised a new low bandgap polymer and investigated its interaction with the ILs to enhance its conductivity. ILs may undergo almost unlimited structural variations; these structural variations have attracted extensive attention in polymer studies. In addition to this, UV-Vis spectroscopy, confocal Raman spectroscopy and FT-IR spectroscopy results have revealed that all studied ILs (tributylmethylammonium methyl sulfate [N1444] MeSO4] from ammonium family) and 1-methylimidazolium chloride ([MIM]Cl, and 1-butyl-3-methylimidazolium chloride [Bmim]Cl from imidazolium family) has potential to interact with polymer. Further, protic ILs shows enhanced conductivity than aprotic ILs with low bandgap polymer. This study provides the combined effect of low bandgap polymer and ILs that may generate many theoretical and experimental opportunities.