Publications by Thomas Bischoff

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We determine the band alignment at the CaF2/Si(111) interface through various advanced electronic structure methods. This interface is experimentally well studied and serves as an ideal test case to examine the accuracy of theoretical schemes. We use both ...

We develop a computationally efficient scheme to accurately determine finite-temperature band gaps for metal halide perovskites belonging to the class ABX(3) (A = Rb, Cs; B = Ge, Sn, Pb; and X = F, Cl, Br, I). First, an initial estimate of the band gap is ...

Kesterite based materials gain more and more relevance in the pursuit of affordable, efficient and flexible absorber materials for thin film photovoltaics. Alloying Cu(2)ZnSnSe(4)with Ge could allow controlled band gap engineering as already established fo ...

We describe a nonempirical procedure for achieving accurate band gaps of extended systems through the insertion of suitably defined potential probes. By enforcing Koopmans' condition on the resulting localized electronic states, we determine the optimal fr ...

Electronic-structure calculations based on hybrid functionals have emerged as a standard technique used in physics, chemistry, and material science. Despite this success, hybrid functionals have the drawback of containing undetermined parameters. To overc ...

The fundamental band gaps of liquid water and hexagonal ice are calculated through advanced electronicstructure methods. We compare specifically the performance of state-of-the-art GW calculations with nonempirical hybrid functionals. For the latter, we fi ...

Nonempirical hybrid functionals are investigated for band-gap predictions of inorganic metal-halide perovskites belonging to the class CsBX3, with B = Ge, Sn, Pb and X = Cl, Br, I. We consider both global and range-separated hybrid functionals and determin ...

Thomas Bischoff

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Band alignment at the CaF2/Si(111) interface through advanced electronic structure calculations

Accurate and efficient band-gap predictions for metal halide perovskites at finite temperature

Atomic scale structure and its impact on the band gap energy for Cu2Zn(Sn,Ge)Se(4)kesterite alloys

Adjustable potential probes for band-gap predictions of extended systems through nonempirical hybrid functionals

Nonempirical hybrid functionals for advanced electronic-structure calculations

Band gaps of liquid water and hexagonal ice through advanced electronic-structure calculations

Nonempirical hybrid functionals for band gaps of inorganic metal-halide perovskites