Impact of sulfur incorporation on polyaniline structure: Optimization for efficient hole transport properties

Chúc mừng TS. Trịnh Dũng Chinh công bố công trình nghiên cứu trên tạp chí quốc tế uy tín Journal of Solid State Chemistry

Viện Công nghệ tiên tiến (IAST), Trường Đại học Tôn Đức Thắng, xin gửi lời chúc mừng đến TS. Trịnh Dũng Chinh về công bố quốc tế mới nhất trên Journal of Solid State Chemistry.

Bài báo có tựa đề “Impact of sulfur incorporation on polyaniline structure: Optimization for efficient hole transport properties”.

Abstract: This study employs density functional theory (DFT) to investigate polyaniline (PANi) and its sulfur-functionalized derivatives, PANi-S (S–R attached) and S-PANi (S-substituted), as hole transport material in optoelectronics. DFT calculations reveal key geometry, reaction mechanism, electronic, charge transport, and optical properties of these materials. Although sulfur-induced torsional twisting disrupts intrachain π-conjugation, key charge transport parameters show dramatic gains: hole reorganization energy () decreases from 222 meV in PANi to 66–83 meV, hole transfer integral () increases from 0.027 eV to 0.041–0.046 eV, leading to hole mobility () improvements from 0.046 cm²/V·s to 0.76–0.78 cm²/V·s. Optical properties improve with shorter absorption wavelength () (348–382 nm versus 401 nm) and lower oscillator strength (f) (1.51 vs. 2.51), enhancing transparency and reducing recombination. The mechanism underlying these improvements was investigated via time-dependent DFT of simpfied oligomers, confirming the enhancement of charge-transfer character, promoting polaron delocalization as well as enabling stronger intermolecular contacts (S⋯S, S⋯π), facilitating efficient interchain hopping. Analysis of polymerization mechanisms indicates that sulfur-modified pathways provide more negative interaction energies (ΔE) and higher regioselectivity for head-to-tail para-coupling, favoring the formation of defect-reduced, highly conjugated backbones with fewer branching or ortho-linkages. Such findings highlight sulfur incorporation as highly effective, low-cost strategy to overcome conventional PANi limitations, yielding superior p-type materials for optoelectronic applications.

Một lần nữa, xin chúc mừng thành quả của nhóm nghiên cứu. Kính chúc các tác giả luôn giữ vững đam mê và gặt hái thêm nhiều thành công hơn nữa trong sự nghiệp nghiên cứu.