Area of work

My primary interest is in applying quantum mechanical and chemical methods within the field of electron transport calculations in mesoscopic systems. My work aims at understanding the electronic structure of nano materials and establishing a link between structures and properties. With this in mind, I employ tools and methods of theoretical and computational chemistry and physics, such as Density Functional Theory (DFT), Non-Equlibrium Green's Function (NEGF) formalism and numerous ab initio techniques. I am also interested in performing calculations to explore possible new materials for solar cells, batteries and non-CMOS devices. I have a broad interest in drug design and modeling, transition-metal and organometallic chemistry, molecule sensors and electronics. A guiding principle in my work is that theory and calculations should be used in synergy with experiments, addressing topical problems and providing insight that informs experimental practice.

  • Transport in mesoscopic systems
  • Quantum Chemistry 
  • Molecular electronics and sensors
  • Transition-metal and organometallic chemistry
  • Material science 

'Excellent computer simulations are done for a purpose. The most valid purposes are to explore uncharted territory, to resolve a well-posed scientific or technical question, or to make a good design choice.' 

L.P. Kadanoff 




Recent grants worked on:


2018 - 2021

Quantum Simulator for Entangled Nano-Electronics (QSEE)

In this fellowship, two possible structures will be explored as a PUF: a Resonant Tunnelling Diode (RTD) and a Single Electron Transistor (SET). Both devices encapsulate a quantum nanostructure. RTDs and SETs display an exotic I-V characteristic not seen in classical devices, with the nanostructure only allowing electrons to exist at well-defined energy levels. Current can only flow through the device at these energies, thus, this type of devices allows current to flow only at well-defined voltages. These voltage peaks are highly dependent on the quantum confinement exhibited within the nanostructure, which is subject to the overall atomic arrangement of the device. Hence, the device output is directly linked to atom-scale variations and could be used as unique 'fingerprints' to distinguish each device. Moreover, the devices at the heart of this proposal (RTD and SET) are compatible with the current CMOS technology. It can be manufactured from a wide range of materials, at different scales and in different configurations. However, finding the optimal design for incorporation into existing fabrication processes by trial and error would be time consuming and expensive. This is a significant barrier to exploitation of those devices. Hence, the other aim of this fellowship is to overcome this significant barrier by combining theory and simulations with experiments, addressing fundamental issues and providing insight that leads to improvement of the fabrication processes. 

2017 - 2018

Quantum Electronics Device Modelling (QUANTDEVMOD)

This project aims to combine experiments and simulations to develop a suitable theory and methodology for simulating emerging quantum electronic devices. The main object of research in this proposal will be a single electron transistor (SET). In SETs it is possible to control, with very high precision, the electron flow through the device as individual charges. However, there are still numerous scientific and technical challenges to be overcome in order to create reliable and highly accurate SETs. 



Logo of the EPSRC, the Engineering and Physical Sciences Research Council



2016 - 2019


Carbon Nanotube Composite Interconnects

The main objective of CONNECT is to develop interconnect technology enabling future CMOS scaling as well as highly integrated alternative computing architectures for energy efficiency. The CONNECT project investigates ultra-fine CNT lines and metal-CNT composite material for addressing the issues of current state-of-the-art copper interconnects. Novel CNT interconnect architectures for the exploration of circuit- and architecture-level performance and energy efficiency will be developed. CMOS compatibility as well as challenges of transferring new processes into industrial mass production will be addressed.




2016 - 2019


Revolutionary Embedded Memory for Internet of Things Tevices and Tnergy Reduction 

REMINDER aims to develop an embedded DRAM solution optimized for ultra-low power consumption and variability immunity, specifically focused on Internet of Things cut-edge devices, wearable and health systems. The objectives of REMINDER are defined to 1) demonstrate the proof of concept of the embedded DRAM optimized for Performance-Power-Area-Cost constrains, and 2) address the challenges associated with the key technologies underlying the concept.





2016 - 2019

Modelling and simulation (TCAD) offers the unique possibility to investigate the impact of process variations and trace their effects on subsequent process steps and on devices and circuits. Within SUPERAID7 we will establish (i) a software system for the simulation of the impact of systematic and statistical process variations on advanced More Moore devices and circuits, down to the 7 nm node and below, including interconnects, (ii)improve physical models and extend compact models, (iii) study advanced device architectures such as TriGate/ΩGate FETs or stacked nanowires, including alternative channel materials.










2011 - 2016

NEGF simulator development

The project is based on research in NEGF quantum transport simulation technology and its incorporation in efficient 3D simulation tools. The work includes improvement of efficiency of 3D NEGF simulation using couple mod simulation techniques and incorporation of the quantum transport simulation module in the 3D Glasgow 'atomistic' simulator. The emphasis is on the improved speed and convergence of trapped charges and interface roughness. Nanowire and FinFET transistors are considered. 





2011 - 2015


Molecular-Metal-Oxide-nanoelectronicS (M-MOS): Achieving the Molecular Limit

The main aim of the project is to demonstrate functional circuits using molecular metal-oxides (MMOs), connecting self-assembled MMOs into top-down, lithographically defined CMOS architectures with the ultimate aim of achieving the molecular limit in data storage and processing: i.e., realising inorganic, single molecule transistors. This project is highly creative and adventurous, proposing that inorganic molecules could be reliably used in the fabrication of nano-electronic devices that take advantage of the intrinsic electronic properties of molecules as switchable molecular semiconductors.




Link to journal article at


2007 - 2011

Electronic structure/function relationships inmetal nanowires: components for molecularelectronics

The project revolves around understanding the link between electronic structure and electron transport properties of extended metal atom chain (EMAC). These complexes are built from  helical array of oligo-α-pyridyl ligands which is used to support a frame of metal centres. These structures have been the subject of a protracted debate in the inorganic chemistry community due to their polymorphism – they exist is symmetric and unsymmetic forms. My current objective is to relate the fundamental electronic structure of these EMAC complexes to their conductance as measured, for example, by STM. Ultimately, an understanding of these phenomena will be essential to the development of new computer architectures based on molecular-scale components.



Personal Details

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Ph.D. in Computational Inorganic Chemistry,  University of Oxford, UK

M.Sc. in Computational Chemistry, Sofia University, Bulgaria

B.Sc.  in Chemistry, Sofia University, Bulgaria

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