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Related publications (30)

Alignment of energy levels in amorphous oxides and at semiconductor-water interfaces

We conduct a detailed investigation of defects in two representative amorphous oxides: amorphous Al2O3 (am-Al2O3) and TiO2 (am-TiO2), by combining ab initio molecular dynamics (MD) simulations and hybrid functional calculations. Our results indicate that o ...

EPFL2019

Yttrium Tantalum Oxynitride Multiphases as Photoanodes for Water Oxidation

Nicola Marzari, Ivano Eligio Castelli

The perovskite yttrium tantalum oxynitride is theoretically proposed as a promising semiconductor for solar water splitting because of the predicted band gap and energy positions of band edges. In experiments, however, we show here that depending on the pr ...

AMER CHEMICAL SOC2019

Enhanced Interfacial Binding and Electron Extraction Using Boron-Doped TiO2 for Highly Efficient Hysteresis-Free Perovskite Solar Cells

Mohammad Khaja Nazeeruddin, Qianbing Zhang, Yong Ding, Bing Zhang, Linhua Hu

Perovskite solar cells (PSCs) have witnessed astonishing improvement in power conversion efficiency (PCE), more recently, with advances in long-term stability and scalable fabrication. However, the presence of an anomalous hysteresis behavior in the curren ...

2019

Gate-Tunable Tunneling Transistor Based on a Thin Black Phosphorus-SnSe2 Heterostructure

Klaus Kern, Marko Burghard

Tunneling field-effect transistors (TFETs) are of considerable interest owing to their capability of low-power operation. Here, we demonstrate a novel type of TFET which is composed of a thin black phosphorus-tin diselenide (BP-SnSe2) heterostructure. This ...

2019

Extrinsic Defects in Amorphous Oxides: Hydrogen, Carbon, and Nitrogen Impurities in Alumina

Alfredo Pasquarello, Francesco Ambrosio, Zhendong Guo

We present a procedure for addressing extrinsic defects in amorphous oxides, in which the most stable defect configurations are identified through ab initio molecular dynamics in various charge states and studied through hybrid functional calculations. The ...

American Physical Society (APS)2019

Numerical simulations of hole carrier selective contacts in p-type c-Si solar cells

Christophe Ballif, Andrea Ingenito, Philipp Friedrich Hermann Löper

This work presents a systematic analysis of the transport mechanism and surface passivation of tunneling oxide (SiO2)/p-type poly-silicon (poly-Si(p)) junctions applied to p-type crystalline silicon (c-Si) solar cells by means of TCAD numerical simulations ...

ELSEVIER2019

Charge-Transporting Materials for Perovskite Solar Cells

Mohammad Khaja Nazeeruddin

The power conversion efficiency of perovskite solar cells (PSCs) has been certified as a-22.1%, approaching the best single crystalline silicon solar cells. The improvement in the performance of PSCs could be achieved through the testing of novel materials ...

ELSEVIER ACADEMIC PRESS INC2018

Oxygen DX center in In0.17Al0.83N: Nonradiative recombination and persistent photoconductivity

Alfredo Pasquarello, Giacomo Francesco Leonardo Miceli, Rocco Meli

Using a hybrid density-functional scheme, we address the O impurity substitutional to N (O-N) in In0.17Al0.83N. Our modelling supports In clustering to account for the strong band-gap bowing observed in InxAl1-xN alloys. To study the ON defect in In0.17Al0 ...

American Institute of Physics2017

Computational Characterization of the Dependence of Halide Perovskite Effective Masses on Chemical Composition and Structure

Michael Graetzel, Ursula Röthlisberger, Simone Meloni, Amir Hesam Salavati, Giulia Palermo, Negar Ashari Astani

Effective masses are calculated for a large variety of perovskites of the form ABX(3) differing in chemical composition (A= Na, Li, Cs; B = Pb, Sn; X= Cl, Br, I) and crystal structure. In addition, the effects of some defects and dopants are assessed. We s ...

2017

Giant five-photon absorption from multidimensional core-shell halide perovskite colloidal nanocrystals

Michael Graetzel, Nripan Mathews, Qiang Xu

Multiphoton absorption processes enable many technologically important applications, such as in vivo imaging, photodynamic therapy and optical limiting, and so on. Specifically, higher-order nonlinear absorption such as five-photon absorption offers signif ...

Nature Publishing Group2017

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