@article{22220,
  abstract     = {{Abstract Developing resource-abundant and sustainable metal-free bifunctional oxygen electrocatalysts is essential for the practical application of zinc–air batteries (ZABs). 2D black phosphorus (BP) with fully exposed atoms and active lone pair electrons can be promising for oxygen electrocatalysts, which, however, suffers from low catalytic activity and poor electrochemical stability. Herein, guided by density functional theory (DFT) calculations, an efficient metal-free electrocatalyst is demonstrated via covalently bonding BP nanosheets with graphitic carbon nitride (denoted BP-CN-c). The polarized PN covalent bonds in BP-CN-c can efficiently regulate the electron transfer from BP to graphitic carbon nitride and significantly promote the OOH* adsorption on phosphorus atoms. Impressively, the oxygen evolution reaction performance of BP-CN-c (overpotential of 350 mV at 10 mA cm−2, 90\% retention after 10 h operation) represents the state-of-the-art among the reported BP-based metal-free catalysts. Additionally, BP-CN-c exhibits a small half-wave overpotential of 390 mV for oxygen reduction reaction, representing the first bifunctional BP-based metal-free oxygen catalyst. Moreover, ZABs are assembled incorporating BP-CN-c cathodes, delivering a substantially higher peak power density (168.3 mW cm−2) than the Pt/C+RuO2-based ZABs (101.3 mW cm−2). The acquired insights into interfacial covalent bonds pave the way for the rational design of new and affordable metal-free catalysts.}},
  author       = {{Wang, Xia and Kormath Madam Raghupathy, Ramya and Querebillo, Christine Joy and Liao, Zhongquan and Li, Dongqi and Lin, Kui and Hantusch, Martin and Sofer, Zdeněk and Li, Baohua and Zschech, Ehrenfried and Weidinger, Inez M. and Kühne, Thomas and Mirhosseini, Hossein and Yu, Minghao and Feng, Xinliang}},
  journal      = {{Advanced Materials}},
  keywords     = {{2D materials, bifunctional oxygen electrocatalysts, black phosphorus, oxygen evolution reaction, zinc–air batteries}},
  number       = {{20}},
  pages        = {{2008752}},
  title        = {{{Interfacial Covalent Bonds Regulated Electron-Deficient 2D Black Phosphorus for Electrocatalytic Oxygen Reactions}}},
  doi          = {{https://doi.org/10.1002/adma.202008752}},
  volume       = {{33}},
  year         = {{2021}},
}

@article{21241,
  abstract     = {{In this work, a high-throughput screening of binary and ternary pnictide- and halide-based compounds is performed to identify promising p-type transparent conductors. Our investigation profits from the emergence of open-access databases based on ab-initio results. The band gap, stability, hole effective mass, and p-type dopability are employed for the materials screening and the validity of these descriptors is discussed. Among the final candidates, BaSiN2 is the most promising compound.}},
  author       = {{Wiebeler, Hendrik and Kormath Madam Raghupathy, Ramya and Mirhosseini, S. Hossein and Kühne, Thomas}},
  journal      = {{Journal of Physics: Materials}},
  number       = {{1}},
  pages        = {{015004}},
  publisher    = {{{IOP} Publishing}},
  title        = {{{Virtual screening of nitrogen-, phosphorous- and halide-containing materials as p-type transparent conductors}}},
  doi          = {{10.1088/2515-7639/abc762}},
  volume       = {{4}},
  year         = {{2020}},
}

@article{21112,
  abstract     = {{Photovoltaics is one of the most promising and fastest-growing renewable energy technologies. Although the price-performance ratio of solar cells has improved significantly over recent years{,} further systematic investigations are needed to achieve higher performance and lower cost for future solar cells. In conjunction with experiments{,} computer simulations are powerful tools to investigate the thermodynamics and kinetics of solar cells. Over the last few years{,} we have developed and employed advanced computational techniques to gain a better understanding of solar cells based on copper indium gallium selenide (Cu(In{,}Ga)Se2). Furthermore{,} we have utilized state-of-the-art data-driven science and machine learning for the development of photovoltaic materials. In this Perspective{,} we review our results along with a survey of the field.}},
  author       = {{Mirhosseini, S. Hossein and Kormath Madam Raghupathy, Ramya and Sahoo, Sudhir K. and Wiebeler, Hendrik and Chugh, Manjusha and Kühne, Thomas}},
  journal      = {{Phys. Chem. Chem. Phys.}},
  pages        = {{26682--26701}},
  publisher    = {{The Royal Society of Chemistry}},
  title        = {{{In silico investigation of Cu(In,Ga)Se2-based solar cells}}},
  doi          = {{10.1039/D0CP04712K}},
  volume       = {{22}},
  year         = {{2020}},
}

@article{21240,
  abstract     = {{Rechargeable aqueous Zn-ion energy storage devices are promising candidates for next-generation energy storage technologies. However, the lack of highly reversible Zn2+-storage anode materials with low potential windows remains a primary concern. Here, we report a two-dimensional polyarylimide covalent organic framework (PI-COF) anode with high-kinetics Zn2+-storage capability. The well-organized pore channels of PI-COF allow the high accessibility of the build-in redox-active carbonyl groups and efficient ion diffusion with a low energy barrier. The constructed PI-COF anode exhibits a specific capacity (332 C g–1 or 92 mAh g–1 at 0.7 A g–1), a high rate capability (79.8% at 7 A g–1), and a long cycle life (85% over 4000 cycles). In situ Raman investigation and first-principle calculations clarify the two-step Zn2+-storage mechanism, in which imide carbonyl groups reversibly form negatively charged enolates. Dendrite-free full Zn-ion devices are fabricated by coupling PI-COF anodes with MnO2 cathodes, delivering excellent energy densities (23.9 ∼ 66.5 Wh kg–1) and supercapacitor-level power densities (133 ∼ 4782 W kg–1). This study demonstrates the feasibility of covalent organic framework as Zn2+-storage anodes and shows a promising prospect for constructing reliable aqueous energy storage devices.}},
  author       = {{Yu, Minghao and Chandrasekhar, Naisa and Kormath Madam Raghupathy, Ramya and Ly, Khoa Hoang and Zhang, Haozhe and Dmitrieva, Evgenia and Liang, Chaolun and Lu, Xihong and Kühne, Thomas and Mirhosseini, S. Hossein and Weidinger, Inez M. and Feng, Xinliang}},
  issn         = {{0002-7863}},
  journal      = {{Journal of the American Chemical Society}},
  number       = {{46}},
  pages        = {{19570--19578}},
  publisher    = {{American Chemical Society}},
  title        = {{{A High-Rate Two-Dimensional Polyarylimide Covalent Organic Framework Anode for Aqueous Zn-Ion Energy Storage Devices}}},
  doi          = {{10.1021/jacs.0c07992}},
  volume       = {{142}},
  year         = {{2020}},
}

@article{15740,
  author       = {{Guc, Maxim and Kodalle, Tim and Kormath Madam Raghupathy, Ramya and Mirhosseini, Hossein and Kühne, Thomas D. and Becerril-Romero, Ignacio and Pérez-Rodríguez, Alejandro and Kaufmann, Christian A. and Izquierdo-Roca, Victor}},
  issn         = {{1932-7447}},
  journal      = {{The Journal of Physical Chemistry C}},
  pages        = {{1285--1291}},
  title        = {{{Vibrational Properties of RbInSe2: Raman Scattering Spectroscopy and First-Principle Calculations}}},
  doi          = {{10.1021/acs.jpcc.9b08781}},
  volume       = {{124}},
  year         = {{2019}},
}

@article{13211,
  author       = {{Kodalle, Tim and Kormath Madam Raghupathy, Ramya and Bertram, Tobias and Maticiuc, Natalia and Yetkin, Hasan A and Gunder, René and Schlatmann, Rutger and Kühne, Thomas D and Kaufmann, Christian A and Mirhosseini, Hossein}},
  journal      = {{physica status solidi (RRL)--Rapid Research Letters}},
  number       = {{3}},
  pages        = {{1800564}},
  publisher    = {{John Wiley & Sons, Ltd}},
  title        = {{{Properties of Co-Evaporated RbInSe2 Thin Films}}},
  doi          = {{10.1002/pssr.201800564}},
  volume       = {{13}},
  year         = {{2019}},
}

@article{15725,
  abstract     = {{Adaptive kinetic Monte Carlo simulation (aKMC) is employed to study the dynamics and the diffusion of point defects in the CuInSe2 lattice. The aKMC results show that lighter alkali atoms can diffuse into the CuInSe2 grains, whereas the diffusion of heavier alkali atoms is limited to the Cu-poor region of the absorber. The key difference between the diffusion of lighter and heavier alkali elements is the energy barrier of the ion exchange between alkali interstitial atoms and Cu. For lighter alkali atoms like Na, the interstitial diffusion and the ion-exchange mechanism have comparable energy barriers. Therefore, Na interstitial atoms can diffuse into the grains and replace Cu atoms in the CuInSe2 lattice. In contrast to Na, the ion-exchange mechanism occurs spontaneously for heavier alkali atoms like Rb and the further diffusion of these atoms depends on the availability of Cu vacancies. The outdiffusion of alkali substitutional atoms from the grains results in the formation of Cu vacancies which in turn increases the hole concentration in the absorber. In this respect, Na is more efficient than Rb due to the higher concentration of Na substitutional defects in the CuInSe2 grains.}},
  author       = {{Kormath Madam Raghupathy, Ramya and Kühne, Thomas and Henkelman, Graeme and Mirhosseini, Hossein}},
  issn         = {{2513-0390}},
  journal      = {{Advanced Theory and Simulations}},
  title        = {{{Alkali Atoms Diffusion Mechanism in CuInSe            2            Explained by Kinetic Monte Carlo Simulations}}},
  doi          = {{10.1002/adts.201900036}},
  year         = {{2019}},
}

@article{13209,
  abstract     = {{We performed ab initio calculations to study oxygen and hydrogen point defects in the CuInSe2 (CISe) solar-cell material. We found that H interstitial defects (when one H atom is surrounded by four Se atoms) and HCu (when a H atom is replacing a Cu atom) are the most stable defects. Whereas these H substitutional defects remain neutral, H interstitial defects act as donor defects and are detrimental to the cell performance. The incorporation of H2 into the CISe lattice, on the other hand, is harmless to the p-type conductivity. Oxygen atoms tend to either substitute Se atoms in the CISe lattice or form interstitial defects, though the formation of substitutional defects is more favorable. All oxygen point defects have high formation energies, which results in a low concentration of these defects in CISe. However, the presence of oxygen in the system leads to the formation of secondary phases such as In2O3 and InCuO2. In addition to the point defects, we studied the adsorption of H2O molecules on a defect-free surface and a surface with a (2VCu + InCu) defect using the ab initio thermodynamics technique. Our results indicate that the dissociative water adsorption on the CISe surface is energetically unfavorable. Furthermore, in order to obtain a water-free surface, the surface with defects has to be calcined at a higher temperature compared to the defect-free surface.}},
  author       = {{Sahoo, Sudhir and Kormath Madam Raghupathy, Ramya and Kühne, Thomas and Mirhosseini, Hossein}},
  journal      = {{J. Phys. Chem. C}},
  number       = {{37}},
  pages        = {{21202--21209}},
  title        = {{{Theoretical Investigation of Interaction of CuInSe2 Absorber Material with Oxygen, Hydrogen, and Water}}},
  doi          = {{10.1021/acs.jpcc.8b06709}},
  volume       = {{122}},
  year         = {{2018}},
}

@article{13210,
  abstract     = {{In this work, we investigated ternary chalcogenide semiconductors to identify promising p-type transparent conducting materials (TCMs). High-throughput calculations were employed to find the compounds that satisfies our screening criteria. Our screening strategy was based on the size of band gaps, the values of hole effective masses, and p-type dopability. Our search led to the identification of seven promising compounds (IrSbS, Ba2GeSe4, Ba2SiSe4, Ba(BSe3)2, VCu3S4, NbCu3Se4, and CuBS2) as potential TCM candidates. In addition, branch point energy and optical absorption spectra calculations support our findings. Our results open a new direction for the design and development of p-type TCMs.}},
  author       = {{Kormath Madam Raghupathy, Ramya and Wiebeler, Hendrik and Kühne, Thomas and Felser, Claudia and Mirhosseini, Hossein}},
  journal      = {{Chemistry of Materials}},
  number       = {{19}},
  pages        = {{6794--6800}},
  publisher    = {{American Chemical Society}},
  title        = {{{Database screening of ternary chalcogenides for p-type transparent conductors}}},
  doi          = {{10.1021/acs.chemmater.8b02719}},
  volume       = {{30}},
  year         = {{2018}},
}

@article{13208,
  abstract     = {{In this work, high-throughput ab initio calculations are employed to identify the most promising chalcogenide-based semiconductors for p-type transparent conducting materials (TCMs). A large computational data set is investigated by data mining. Binary semiconductors with large band gaps (Eg) and anions that are less electronegative than oxygen are considered. The roles of intrinsic defects and extrinsic dopants are investigated to probe the p-type performance of these semiconductors. Nine novel p-type non-oxide TCMs that have a low hole effective mass, good optical transparency, and hole dopability are proposed (ZnS, ZnSe, ZnTe, MgS, MgTe, GaSe, GaTe, Al2Se3, and BeTe). This study also focuses on a material engineering approach to modulate the electronic properties as a function of the layer thickness and external stress.}},
  author       = {{Kormath Madam Raghupathy, Ramya and Kühne, Thomas and Felser, Claudia and Mirhosseini, Hossein}},
  journal      = {{Journal of Materials Chemistry C}},
  number       = {{3}},
  pages        = {{541--549}},
  publisher    = {{Royal Society of Chemistry}},
  title        = {{{Rational design of transparent p-type conducting non-oxide materials from high-throughput calculations}}},
  doi          = {{https://doi.org/10.1039/C7TC05311H }},
  volume       = {{6}},
  year         = {{2018}},
}

@article{15727,
  author       = {{Kodalle, Tim and Kormath Madam Raghupathy, Ramya and Bertram, Tobias and Maticiuc, Natalia and Yetkin, Hasan A. and Gunder, René and Schlatmann, Rutger and Kühne, Thomas and Kaufmann, Christian A. and Mirhosseini, S. Hossein}},
  issn         = {{1862-6254}},
  journal      = {{physica status solidi (RRL) – Rapid Research Letters}},
  title        = {{{Properties of Co‐Evaporated RbInSe            2            Thin Films}}},
  doi          = {{10.1002/pssr.201800564}},
  year         = {{2018}},
}