Giant Linear and Nonlinear Excitonic Responses in an Atomically Thin Indirect Semiconductor Nitrogen Phosphide
17 Jun 2021-Journal of Physical Chemistry C (American Chemical Society (ACS))-Vol. 125, Iss: 23, pp 12738-12757
About: This article is published in Journal of Physical Chemistry C.The article was published on 2021-06-17 and is currently open access. It has received 9 citations till now. The article focuses on the topics: Phosphide.
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TL;DR: In this article, the excitonic dephasing of three representative transition-metal dichalcogenides, namely, the MoS, MoSe and WSe, was investigated in order to gain a proper understanding of the factors that determine optical coherence in these materials.
Abstract: We systematically investigate the excitonic dephasing of three representative transition-metal dichalcogenides, namely, ${\mathrm{MoS}}_{2}$, ${\mathrm{MoSe}}_{2}$, and ${\mathrm{WSe}}_{2}$ atomic monolayer thick and bulk crystals, in order to gain a proper understanding of the factors that determine the optical coherence in these materials. Coherent nonlinear optical spectroscopy and temperature dependent absorption, combined with theoretical calculations of the phonon spectra, indicate electron-phonon interactions, to be the limiting factor. Surprisingly, the excitonic dephasing, differs only slightly between atomic monolayers and high quality bulk crystals, which indicates that material imperfections are not the limiting factor in atomically thin monolayer samples. The temperature dependence of the electronic band gap and the excitonic linewidth combined with ``ab initio'' calculations of the phonon energies and the phonon density of states reveal a strong interaction with the $E$' and $E$'' phonon modes.
21 citations
TL;DR: In this article , a stable vdW heterostructures based on arsenic phosphorus (AsP) and transition metal dichalcogenides are designed and the geometry, electronic, and optical properties for type-II AsP/MX2 (Mo, W, X, S, Se) by first-principle calculations are systematically explored and their application in solar cell materials is predicted.
Abstract: As an effective means to adjust the properties of 2D materials, type‐II van der Waals (vdW) heterostructures have been under extensive research due to their significantly reduced carrier recombination probability and extended carrier lifetime. Herein, stable vdW heterostructures based on arsenic phosphorus (AsP) and transition metal dichalcogenides are designed. The geometry, electronic, and optical properties for type‐II AsP/MX2 heterostructures (M = Mo, W; X = S, Se) by first‐principle calculations are systematically explored and their application in solar cell materials is predicted. AsP/MX2 heterostructures are indirect semiconductors with the quasiparticle bandgap ranging from 1.49 to 2.02 eV. They effectively widen the light absorption of AsP monolayers in visible and ultraviolet regions. It is worth noting that AsP/WSe2 heterostructure can form a built‐in electric field (0.832 eV Å−1) and have a minor exciton binding energy (0.22 eV), suggesting that it is a potential solar cell material. The power conversion efficiency is more than 15%. The results will provide a theoretical basis for sustainable energy applications of AsP‐based vdW heterostructures in the future.
8 citations
TL;DR: In this paper, the authors used the single-shot GW-Bethe Salpeter equation (G0W0-BSE) to calculate the electronic and optical properties of six-blue arsenic phosphorus (β-AsP) conformers.
Abstract: Low-dimensional systems have strong multi-body interactions and fewer geometric constraints due to the screening effect of the Coulomb interaction. We use the single-shot GW-Bethe Salpeter equation (G0W0-BSE) to calculate the electronic and optical properties of six-blue arsenic phosphorus (β-AsP) conformers. The results show significant anisotropic exciton effects of covering visible regions, which apparently changed the light absorption. The maximum exciton binding energy is up to 0.99 eV, which is more extensive than the black phosphorus monolayer (0.9 eV). We predict that the different orbital contributions to valence bands may cause the anisotropic exciton effect difference. Our results indicate that β-AsP monolayers with the large binding energies of exciton hold a great promise for applications in optoelectronic devices.
8 citations
TL;DR: In this paper , the As 0.25P0.5P1−x alloys with other compositions were not investigated, while the physical properties of the AsxP1 −x with other composition were investigated.
Abstract: Black arsenic phosphorus As0.5P0.5 has been studied as an excellent candidate for electronic and optoelectronic applications. At the same time, the physical properties of AsxP1−x alloys with other compositions were not investigated. In this work, we design seven As0.25P0.75(P-I and P-II)/As0.75P0.25(As-(I, II, III, IV and V)) phases with molecular dynamics stability. First principles calculations are used to study their electronic structures under strain as well as their carrier mobilities. By calculating Perdew–Burke–Ernzerhof (PBE) electronic bands, we reveal that these materials are direct-gap semiconductors similar to black phosphorus except for the As-IV phase. It is also found that the carrier mobility in the P-I and As-V phases can reach 104 cm2 V−1 s−1. The electronic structures of the P-I, As-IV and As-V phases under strain are studied. Finally, we design caloritronic devices based on armchair and zigzag nanoribbons. The value of the Seebeck coefficient of the armchair and zigzag devices made from the P-II phases are found to be as high as 2507 and 2005 μW K−1 at 300 K. The thermal properties of the arsenic phosphorus phases under consideration are further studied by calculating their thermoelectric figure of merit, ZT values. These values are as high as 10.88 for the armchair devices based on the As-III phase and 4.59 for the zigzag devices based on the As-V phase at room temperature, and 15 and 7.16 at 600 K, respectively. The obtained results demonstrate that the As0.25P0.75/As0.75P0.25 phases studied here can be regarded as potential candidates for thermoelectric and electronic device applications.
8 citations
01 Jan 2022-Journal of Materials Chemistry C. Materials for Optical, Magnetic and Electronic Devices
TL;DR: In this article , the optical and excitonic properties of two-dimensional transition metal carbides, MXenes, were investigated using time-dependent density functional theory together with the HSE06 hybrid functional.
Abstract: We use time-dependent density functional theory together with the HSE06 hybrid functional to investigate the optical and excitonic properties of two-dimensional transition metal carbides, MXenes. We determine reliable optical gaps,...
7 citations
References
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TL;DR: In this paper, the formal relationship between US Vanderbilt-type pseudopotentials and Blochl's projector augmented wave (PAW) method is derived and the Hamilton operator, the forces, and the stress tensor are derived for this modified PAW functional.
Abstract: The formal relationship between ultrasoft (US) Vanderbilt-type pseudopotentials and Bl\"ochl's projector augmented wave (PAW) method is derived. It is shown that the total energy functional for US pseudopotentials can be obtained by linearization of two terms in a slightly modified PAW total energy functional. The Hamilton operator, the forces, and the stress tensor are derived for this modified PAW functional. A simple way to implement the PAW method in existing plane-wave codes supporting US pseudopotentials is pointed out. In addition, critical tests are presented to compare the accuracy and efficiency of the PAW and the US pseudopotential method with relaxed core all electron methods. These tests include small molecules $({\mathrm{H}}_{2}{,\mathrm{}\mathrm{H}}_{2}{\mathrm{O},\mathrm{}\mathrm{Li}}_{2}{,\mathrm{}\mathrm{N}}_{2}{,\mathrm{}\mathrm{F}}_{2}{,\mathrm{}\mathrm{BF}}_{3}{,\mathrm{}\mathrm{SiF}}_{4})$ and several bulk systems (diamond, Si, V, Li, Ca, ${\mathrm{CaF}}_{2},$ Fe, Co, Ni). Particular attention is paid to the bulk properties and magnetic energies of Fe, Co, and Ni.
57,691 citations
University of Udine1, École Polytechnique Fédérale de Lausanne2, University of Lugano3, Leipzig University4, University of Paris5, University of North Texas6, Princeton University7, National Research Council8, International School for Advanced Studies9, Cornell University10, University of Lincoln11, University of Milan12, École Polytechnique13, International Centre for Theoretical Physics14, University of Paderborn15, University of Oxford16, Jožef Stefan Institute17, University of Padua18, Sapienza University of Rome19, Vietnam Academy of Science and Technology20, University of British Columbia21, Centre national de la recherche scientifique22, University of Lorraine23, University of Zurich24, École Normale Supérieure25, Université Paris-Saclay26, Wake Forest University27, Temple University28
TL;DR: Recent extensions and improvements are described, covering new methodologies and property calculators, improved parallelization, code modularization, and extended interoperability both within the distribution and with external software.
Abstract: Quantum ESPRESSO is an integrated suite of open-source computer codes for quantum simulations of materials using state-of-the-art electronic-structure techniques, based on density-functional theory, density-functional perturbation theory, and many-body perturbation theory, within the plane-wave pseudopotential and projector-augmented-wave approaches Quantum ESPRESSO owes its popularity to the wide variety of properties and processes it allows to simulate, to its performance on an increasingly broad array of hardware architectures, and to a community of researchers that rely on its capabilities as a core open-source development platform to implement their ideas In this paper we describe recent extensions and improvements, covering new methodologies and property calculators, improved parallelization, code modularization, and extended interoperability both within the distribution and with external software
3,638 citations
TL;DR: A detailed theoretical investigation of the atomic and electronic structure of few-layer black phosphorus (BP) is presented to predict its electrical and optical properties, finding that the mobilities are hole-dominated, rather high and highly anisotropic.
Abstract: Two-dimensional crystals are emerging materials for nanoelectronics. Development of the field requires candidate systems with both a high carrier mobility and, in contrast to graphene, a sufficiently large electronic bandgap. Here we present a detailed theoretical investigation of the atomic and electronic structure of few-layer black phosphorus (BP) to predict its electrical and optical properties. This system has a direct bandgap, tunable from 1.51 eV for a monolayer to 0.59 eV for a five-layer sample. We predict that the mobilities are hole-dominated, rather high and highly anisotropic. The monolayer is exceptional in having an extremely high hole mobility (of order 10,000 cm(2) V(-1) s(-1)) and anomalous elastic properties which reverse the anisotropy. Light absorption spectra indicate linear dichroism between perpendicular in-plane directions, which allows optical determination of the crystalline orientation and optical activation of the anisotropic transport properties. These results make few-layer BP a promising candidate for future electronics.
3,622 citations
TL;DR: It is shown that physically $\ensuremath{\Delta}P can be interpreted as a displacement of the center of charge of the Wannier functions.
Abstract: We consider the change in polarization \ensuremath{\Delta}P which occurs upon making an adiabatic change in the Kohn-Sham Hamiltonian of the solid. A simple expression for \ensuremath{\Delta}P is derived in terms of the valence-band wave functions of the initial and final Hamiltonians. We show that physically \ensuremath{\Delta}P can be interpreted as a displacement of the center of charge of the Wannier functions. The formulation is successfully applied to compute the piezoelectric tensor of GaAs in a first-principles pseudopotential calculation.
3,136 citations
University of Udine1, University of Lugano2, École Polytechnique Fédérale de Lausanne3, Leipzig University4, University of Paris5, University of North Texas6, Princeton University7, National Research Council8, International School for Advanced Studies9, Cornell University10, University of Lincoln11, University of Milan12, École Polytechnique13, International Centre for Theoretical Physics14, University of Paderborn15, University of Oxford16, Jožef Stefan Institute17, University of Padua18, Sapienza University of Rome19, Vietnam Academy of Science and Technology20, University of British Columbia21, Centre national de la recherche scientifique22, University of Lorraine23, École Normale Supérieure24, University of Zurich25, Université Paris-Saclay26, Wake Forest University27, Temple University28
TL;DR: Quantum ESPRESSO as discussed by the authors is an integrated suite of open-source computer codes for quantum simulations of materials using state-of-the-art electronic-structure techniques, based on density functional theory, density functional perturbation theory, and many-body perturbations theory, within the plane-wave pseudo-potential and projector-augmented-wave approaches.
Abstract: Quantum ESPRESSO is an integrated suite of open-source computer codes for quantum simulations of materials using state-of-the art electronic-structure techniques, based on density-functional theory, density-functional perturbation theory, and many-body perturbation theory, within the plane-wave pseudo-potential and projector-augmented-wave approaches. Quantum ESPRESSO owes its popularity to the wide variety of properties and processes it allows to simulate, to its performance on an increasingly broad array of hardware architectures, and to a community of researchers that rely on its capabilities as a core open-source development platform to implement theirs ideas. In this paper we describe recent extensions and improvements, covering new methodologies and property calculators, improved parallelization, code modularization, and extended interoperability both within the distribution and with external software.
2,818 citations