156 citations · 502 across the 18 of their papers we have counts for
12 papers · 1 filter
The decoupled DFT- method for defect excitation energies
Joshua Claes, Bart Partoens, Dirk Lamoen
The DFT- method is a band gap correction with GW precision at a DFT computational cost. The method was also extended to correct the gap between defect levels, allowing…
First-principles study of defects at grain boundaries in CuGaSe
R. Saniz, J. bekaert, B. Partoens +1
We present a first-principles computational study of cation-Se 3 (112) grain boundaries in CuGaSe. We discuss the structure of these grain boundaries, as well as the effect…
Accelerated Discovery of Efficient Solar-cell Materials using Quantum and Machine-learning Methods
Kamal Choudhary, Marnik Bercx, Jie Jiang +3
Solar-energy plays an important role in solving serious environmental problems and meeting high-energy demand. However, the lack of suitable materials hinders further progress of t…
First-principles study of CO and OH adsorption on In-doped ZnO surfaces
R. Saniz, N. Sarmadian, B. Partoens +6
We present a first-principles computational study of non-polar ZnO (100) surfaces doped with indium. The calculations were performed using a model ZnO slab. The position o…
Exceeding the Shockley-Queisser limit within the detailed balance framework
Marnik Bercx, Rolando Saniz, Bart Partoens +1
The Shockley-Queisser limit is one of the most fundamental results in the field of photovoltaics. Based on the principle of detailed balance, it defines an upper limit for a single…
Doping anatase TiO2 with group V-b and VI-b transition metal atoms: a hybrid functional first-principles study
Masahiko Matsubara, Rolando Saniz, Bart Partoens +1
We investigate the role of transition metal atoms of group V-b (V, Nb, and Ta) and VI-b (Cr, Mo, and W) as n- or p-type dopants in anatase TiO2 using thermodynamic principles and d…
First-principles analysis of the efficiency of photovoltaic layers for CuAu-like chalcogenides and silicon
Marnik Bercx, Nasrin Sarmadian, Rolando Saniz +2
Chalcopyrite semiconductors are of considerable interest for application as absorber layers in thin-film photovoltaic cells. When growing films of these compounds, however, they ar…
Extended homologous series of Sn-O layered systems: a first-principles study
Kirsten Govaerts, Bart Partoens, Dirk Lamoen
Apart from the most studied tin-oxide compounds, SnO and SnO2, intermediate states have been claimed to exist for more than a hundred years. In addition to the known homologous ser…
First-principles study of the optoelectronic properties and photovoltaic absorber layer efficiency of Cu-based chalcogenides
Nasrin Sarmadian, Rolando Saniz, Bart Partoens +1
Cu-based chalcogenides are promising materials for thin-film solar cells with more than 20% measured cell efficiency. Using first-principles calculations based on density functiona…
Easily doped p-type, low hole effective mass, transparent oxides
Nasrin Sarmadian, Rolando Saniz, Bart Partoens +1
Fulfillment of the promise of transparent electronics has been hindered until now largely by the lack of semiconductors that can be doped p-type in a stable way, and that at the sa…
Extension of the basis set of linearized augmented plane wave method (LAPW) by using supplemented tight binding basis functions
A. V. Nikolaev, D. Lamoen, B. Partoens
In order to increase the accuracy of the linearized augmented plane wave method (LAPW) we present a new approach where the plane wave basis function is augmented by two different a…
Attracting shallow donors: Hydrogen passivation in (Al,Ga,In)-doped ZnO
Masahiko Matsubara, Mozhgan N. Amini, Rolando Saniz +2
The hydrogen interstitial and the substitutional Al_Zn, Ga_Zn and In_Zn are all shallow donors in ZnO and lead to n-type conductivity. Although shallow donors are expected to repel…