arXiv subjects

Vu Ngoc Tuoc

Publications and source records attributed to Vu Ngoc Tuoc.

4 recordsLinked to original sources

arXiv2021

Probabilistic deep learning approach for targeted hybrid organic-inorganic perovskites

We develop a probabilistic machine learning model and use it to screen for new hybrid organic-inorganic perovskites (HOIPs) with targeted electronic band gap. The data set used for this work is highly diverse, containing multiple atomic structures for each of 192 chemically distinct HOIP formulas. Therefore, any property prediction on a given formula must be associated with an irreducible "uncertainty" that comes from its unknown atomic details. As a result, dozens of new HOIP formulas with band gap falling between 1.25 and 1.50 eV were identified and validated against suitable first-principles computations. Through this demonstration we show that the probabilistic deep learning approach is robust, versatile, and can be used to properly quantify this uncertainty. In conclusion, the probabilistic standpoint and approach described herein could be widely useful for the very common and inevitable data uncertainty which is rooted at the incompleteness of information during experiments and/or computations.

cond-mat.mtrl-sci↗

arXiv2016

Layered structures of organic/inorganic hybrid halide perovskites

Organic-inorganic hybrid halide perovskites, in which the A cations of an ABX$_3$ perovskite are replaced by organic cations, may be used for photovoltaic and solar thermoelectric applications. In this contribution, we systematically study three lead-free hybrid perovskites, i.e., methylammonium tin iodide CH$_3$NH$_3$SnI$_3$, ammonium tin iodide NH$_4$SnI$_3$, and formamidnium tin iodide HC(NH$_2$)$_2$SnI$_3$, by first-principles calculations. We find that in addition to the commonly known motif in which the corner-shared SnI$_6$ octahedra form a three-dimensional network, these materials may also favor a two-dimensional (layered) motif formed by alternating layers of the SnI$_6$ octahedra and the organic cations. These two motifs are nearly equal in free energy and are separated by low barriers. These layered structures features many flat electronic bands near the band edges, making their electronic structures significantly different from those of the structural phases composed of three-dimension networks of SnI$_6$ octahedra. Furthermore, because the electronic structures of HC(NH$_2$)$_2$SnI$_3$ are found to be rather similar to those of CH$_3$NH$_3$SnI$_3$, formamidnium tin iodide may also be promising for the applications of methylammonium tin iodide.

cond-mat.mtrl-sci↗

arXiv2013

Thermodynamic stability of alkali metal/zinc double-cation borohydrides at low temperatures

We study the thermodynamic stability at low temperatures of a series of alkali metal/zinc double-cation borohydrides, including LiZn(BH$_4$)$_3$, LiZn$_2$(BH$_4$)$_5$, NaZn(BH$_4$)$_3$, NaZn$_2$(BH$_4$)$_5$, KZn(BH$_4$)$_3$, and KZn$_2$(BH$_4$)$_5$. While LiZn$_2$(BH$_4$)$_5$, NaZn(BH$_4$)$_3$, NaZn$_2$(BH$_4$)$_5$ and KZn(BH$_4$)$_3$ were recently synthesized, LiZn(BH$_4$)$_3$ and KZn$_2$(BH$_4$)$_5$ are hypothetical compounds. Using the minima-hopping method, we discover two new lowest-energy structures for NaZn(BH$_4$)$_3$ and KZn$_2$(BH$_4$)$_5$ which belong to the $C2/c$ and $P2$ space groups, respectively. These structures are predicted to be both thermodynamically stable and dynamically stable, implying that their existence may be possible. On the other hand, the lowest-energy $P1$ structure of LiZn(BH$_4$)$_3$ is predicted to be unstable, suggesting a possible reason elucidating why this compound has not been experimentally identified. In exploring the low-energy structures of these compounds, we find that their energetic ordering is sensitive to the inclusion of the van der Waals interactions. We also find that a proper treatment of these interactions, e.g., as given by a non-local density functional such as vdW-DF2, is necessary to address the stability of the low-energy structures of these compounds.

cond-mat.mtrl-sci↗

arXiv2012

Low-energy structures of zinc borohydride Zn(BH$_4$)$_2$

We present a systematic study of the low-energy structures of zinc borohydride, a crystalline material proposed for the hydrogen storage purpose. In addition to the previously proposed structures, many new low-energy structures of zinc borohydride are found by utilizing the minima-hopping method. We identify a new dynamically stable structure which belongs to the $I4_122$ space group as the most stable phase of zinc borohydride at low temperatures. A low transition barrier between $I4_122$ and $P1$, the two lowest-lying phases of zinc borohydride is predicted, implying that a coexistence of low-lying phases of zinc borohydride is possible at ambient conditions. An analysis based on the simulated X-ray diffraction pattern reveals that the $I4_122$ structure exhibits the same major features as the experimentally synthesized zinc borohydride samples.

cond-mat.mtrl-sci↗