arXiv subjects

Zain Zaidi

Publications and source records attributed to Zain Zaidi.

4 recordsLinked to original sources

arXiv2026

A Perspective on Phase Space Electronic Structure Theory : From Its Surface Hopping Origins Through To Its Future Promise

We trace the history of phase space electronic structure theory (PSEST), high- lighting how this powerful approach emerged from fundamental questions in semi- classical surface hopping dynamics and evolved into an alternative to standard Born- Oppenheimer based electronic structure theory (with moving instead of frozen nuclei). Our goal herein is not to recapitulate the mathematical details of phase space electronic structure calculations, and few equations are presented so as to maximize readability. Instead, our goal is to provide intuition for those new to the field both (i) regarding the physics present when solving the Schrodinger equation in a non-inertial frame as well as (ii) regarding why PSEST is a necessary step forward towards understanding chemical problems involving spin (with limited practical alternatives). We further high- light some of the many open questions in this fast developing area, which will hopefully inspire new practitioners in this field. This intuitive perspective lacks many equations and is meant to complement (rather than replace) the more technical review given in Bian et al, Chem. Phys. Rev. 7, 011303 (2026)

physics.chem-ph↗

arXiv2026

Electron Transfer, Diabatic Couplings and Vibronic Energy Gaps in a Phase Space Electronic Structure Framework

We investigate the well-known Shin-Metiu model for an electronic crossing, using both a standard Born-Huang (BH) framework and a novel phase space (PS) electronic Hamiltonian framework. We show that as long as we are not in the strongly nonadiabatic region, a phase space framework can obtain a relative error in vibrational energy gap and other vibronic matrix elements that are consistently one order of magnitude smaller than what is found within a BH framework. In line with recent results showing that dynamics on one phase space surface can outperform dynamics on one Born-Oppenheimer surface, our results indicate that the same advantages should largely hold for curve crossings and dynamics on two or a handful of electronic surfaces, from which several implications can be surmised as far as the possibility of spin-dependent electron transfer dynamics.

physics.chem-ph↗

arXiv2025

Chemical and Conformational Control of the Spectroscopic Properties of Multi-Layer and Multi-Defect Carbon Dots

Carbon dots (CDs) are renowned for their bright and tunable photoluminescence (PL), stability, and biocompatibility, yet it remains challenging to link their heterogeneous structures to their spectroscopic properties. This study utilizes density functional theory (DFT) and time-dependent DFT (TD-DFT) to systematically investigate how the spectroscopic properties of complex CDs with multiple layers and multiple defects are determined by their structures and compositions. Calculations reveal that strongly oxidizing defects, such as carbonyl and carbonyl acetate, significantly redshift absorption and emission spectra. In contrast, less oxidizing defects, such as hydroxyl, behave as spectators with minimal impact on absorption and emission, except when they interact strongly with more oxidizing defects. We find that not only the excitation energy but also the excitation character itself is impacted by the presence of specific defects, and the pH-dependence of the spectroscopic properties can be attributed to their protonation state-dependent excitation character. We show that the twisting, sliding, and linker-mediated folding of surface-functionalized layers in CDs markedly alter excitation energies and characters, offering a molecular explanation for experimentally observed emission intermittency and polarization fluctuations. These insights provide strategies for optimizing CDs for various applications, including bioimaging, photocatalysis, and optoelectronic devices.

physics.chem-ph↗

arXiv2017

Titanium dioxide hole-blocking layer in ultra-thin-film crystalline silicon solar cells

One of the remaining obstacles to approaching the theoretical efficiency limit of crystalline silicon (c-Si) solar cells is the exceedingly high interface recombination loss for minority carriers at the Ohmic contacts. In ultra-thin-film c-Si solar cells, this contact recombination loss is far more severe than for traditional thick cells due to the smaller volume and higher minority carrier concentration of the former. This paper presents a novel design of an electron passing (Ohmic) contact to n-type Si that is hole-blocking with significantly reduced hole recombination. This contact is formed by depositing a thin titanium dioxide (TiO2) layer to form a silicon metal-insulator-semiconductor (MIS) contact. A 2 μm thick Si cell with this TiO2 MIS contact achieved an open circuit voltage (Voc) of 645 mV, which is 10 mV higher than that of an ultra-thin cell with a metal contact. This MIS contact demonstrates a new path for ultra-thin-film c-Si solar cells to achieve high efficiencies as high as traditional thick cells, and enables the fabrication of high-efficiency c-Si solar cells at a lower cost.

physics.app-ph↗