Visualisation of charge-transfer excitations in donor-acceptor molecules using the particle-hole map: a case study

Charge-transfer (CT) excitations are essential for photovoltaic phenomena in organic solar cells. Owing to the complexity of molecular geometries and orbital coupling, a detailed analysis and spatial visualisation of CT processes can be challenging. In this paper, a new detail-oriented visualisation scheme, the particle-hole map (PHM), is applied and explained for the purpose of spatial analysis of excitations in organic molecules. The PHM can be obtained from the output of a time-dependent density-functional theory calculation with negligible additional computational cost, and provides a useful physical picture for understanding the origins and destinations of electrons and holes during an excitation process. As an example, we consider intramolecular CT excitations in Diketopyrrolopyrrole-based molecules, and relate our findings to experimental results.

A resonant micromachined electrostatic charge sensor

A micromachined electrometer, based on the concept of a variable capacitor, has been designed, modeled, fabricated, and tested. The device presented in this paper functions as a modulated variable capacitor, wherein a dc charge to be measured is up-modulated and converted to an ac voltage output, thus improving the signal-to-noise ratio. The device was fabricated in a commercial standard SOI micromachining process without the need for any additional processing steps. The electrometer was tested in both air and vacuum at room temperature. In air, it has a charge-to-voltage conversion gain of 2.06 nV/e, and a measured charge noise floor of 52.4 e/rtHz. To reduce the effects of input leakage current, an electrically isolated capacitor has been introduced between the variable capacitor and input to sensor electronics. Methods to improve the sensitivity and resolution are suggested while the long-term stability of these sensors is modeled and discussed. © 2006 IEEE.