Maurizia Palummo

Present position: associate professor 

2017-2004  Researcher

Scientific expertise:

After a stage in experimental Condensed Matter Physics on the optical properties of defects and color centers in isolant matrices, I am working for many years, in the field of first-principles calculations of the structural and electronic properties of materials. During the PhD thesis, I started to focus on ab-initio calculations, within the density functional theory and many-body perturbation theory, studying the electronic properties of bulk wide band-gap semiconducting compounds, including self-energy corrections. After 1996 I worked on the electronic, linear and nonlinear optical properties of several semiconducting and metal surfaces, clean or covered with atomic and molecular adsorbates. In particular I became expert of reflectance anisotropy and surface differential reflectivity spectra calculations. After 2005, my research activity focused on the first-principle study of the many-body effects of wide-gap and low-gap semiconductor surfaces and also on the dielectric response and electronic excitations of low dimensional systems like Ge and Si nanowires. In the last years two dimensional materials, organic compounds and magterials for energy applications like perovskites, is the main of my research activity. Through my work, I earned expertise in computational physics and became familiar with the most modern theories and computational tools of first-principles electronic structure calculations (Car Parrinello, GW method, BSE exciton calculation, parallelization). I am member of the developers/superusers team of the many-body code yambo (www.yambo-code.org). A more detailed description of the main research topics of the last 10 years is given in the following:

2022-2021 i) theoretical characterization of out-of-plane excitons of Lead free layered perovskites ii) extension and application of BSE spinorial formulation to TMD monolayers iii) study of the opto-electronic properties of  novel vertical hetero-interfaces for solar harvesting applications

2020-2018 i) study of many-body effects of double perovskites and 2D layered hybrid perovskites ii) Development of an ab-initio approach to compute radiative lifetimes of 0D-to 3D materials iii) study of the excitonic instability of distorted tetragonal Transition Metal Dichalcogenides iv) characterization of the excitonic properties of 2D interfaces based on phosphorene

2017-2014 i) study of many-body effects in layered hybrid halide-perovskites perovskites ii) Development of an ab-initio approach to compute radiative lifetimes of  two-dimensional materials with a main focus on transition metal dichalcogenides 2D-TMD iii) ab-initio electron-phonon non radiative lifetimes in oxide materials and 2D-TMD, iv) ab-initio study of polypitysm in group IV and III-V nanowires and its influence on the electronic and optical properties v) Excitons and their optical peaks in anatase bulk and nanosheets

2013-2011 i) ground-state and excited state first-principles simulation of crystals and oligomers of porphyrines ii) spin-resolved GW calculations on dopant levels in Si-nanowires

iii) self-energy and excitonic effects in two-dimensional materials (TDM, Hybridized Carbon Boron Nitride, tio2-sheets) iv)  photoconversion efficiency of 2D-TDM hetero-bilayers and TMD/graphene bilayers for ultra-thin excitonic solar cells by ab-initio DFT and MBPT simulations

Scientific Impact (Orcid https://orcid.org/0000-0002-3097-8523):  

Author of more than 140 articles (130 on isi), most of them in international peer-reviewed journals, several book chapters and 4 review articles among them 1 Nat Physics 1 Nat. nanotechnology, 1 Nat Comm,1 Chem Rev, 2 Advanced Functional Materials, 2 ACS nano, 1 ACS energy letter, 5 Nano Letters, 3 JPCL, 2 JPCC, 5 PRL, 2 JCP, 27 PRB   

Total number of citations (isi/Google scholar) :  5131/6193. Average per item (isi): 38.34.

h-index (isi/Google Scholar): 34/ 37

Number of citations (last 15 years 2008-2022): 3204

h-index (2008-2022): 25

Number of publications (last 10 years 2013-2022):  46

IF total : 578.47.  Last author or Last theoretical author : 14,   IF= 106  , First author or first theoretical author :   IF= 24, IF=108