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@Article{He_PhysRevRes_2024_v6_p13123,
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author = {Fuxiang He and Daqiang Chen and Xinguo Ren and Sheng Meng and Lixin He},
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title = {{Ultrafast shift current dynamics in WS2 monolayer}},
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journal = {Phys, Rev, Res.},
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year = 2024,
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volume = 6,
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number = 1,
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pages = 13123,
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doi = {10.1103/PhysRevResearch.6.013123},
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abstract = {The shift current effect, in materials lacking inversion symmetry, may
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potentially allow the performance of photovoltaics to surpass the
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Shockley-Queisser limit for traditional p{\ensuremath{-}}n junction-
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based photovoltaics. Although the shift-current effect has been
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studied from first principles via second-order perturbation theory, an
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understanding of the dynamics of hot carriers is still lacking. We
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investigate the dynamics of the shift current in monolayer WS2 via
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real-time propagation time-dependent density functional theory (rt-
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TDDFT). We find that the shift current can be generated within
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10{\textendash}20 fs after turning on the lights, and dissipates
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within approximately a few tens of femtoseconds after turning off the
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lights. This property can be used for ultrafast photon detection. This
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work provides an important step toward understanding the dynamics of
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shift-current effects, which is crucial for device applications.
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Published by the American Physical Society 2024},
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}
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@Article{Lin_WiresComputMolSci_2024_v14,
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author = {Peize Lin and Xinguo Ren and Xiaohui Liu and Lixin He},
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title = {{Ab initio electronic structure calculations based on numerical atomic
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orbitals: Basic fomalisms and recent progresses}},
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journal = {Wires Comput. Mol Sci},
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year = 2024,
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volume = 14,
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number = 1,
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doi = {10.1002/wcms.1687},
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abstract = {AbstractThe numerical atomic orbital (NAO) basis sets offer a
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computationally efficient option for electronic structure
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calculations, as they require fewer basis functions compared with
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other types of basis sets. Moreover, their strict localization allows
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for easy combination with current linear scaling methods, enabling
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efficient calculation of large physical systems. In recent years, NAO
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bases have become increasingly popular in modern electronic structure
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codes. This article provides a review of the ab initio electronic
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structure calculations using NAO bases. We begin by introducing basic
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formalisms of the NAO{-}based electronic structure method, including
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NAO base set generation, self{-}consistent calculations, force, and
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stress calculations. We will then discuss some recent advances in the
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methods based on the NAO bases, such as real{-}time dependent density
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functional theory (rt{-}TDDFT), efficient implementation of hybrid
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functionals, and other advanced electronic structure methods. Finally,
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we introduce the ab initio tight{-}binding model, which can be
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generated directly after the self{-}consistent calculations. The model
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allows for efficient calculation of electronic structures, and the
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associated topological, and optical properties of the systems.This
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article is categorized under: Electronic Structure Theory {\&}gt; Ab
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Initio Electronic Structure Methods Electronic Structure Theory
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{\&}gt; Density Functional Theory Structure and Mechanism {\&}gt;
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Computational Materials Science},
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}
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@Article{Yang_AdvMaterDeerfieldBeachFla_2024_v36_pe2306512,
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author = {Hai Yang and Fuxiang He and Fanfan Liu and Zhefei Sun and Yu Shao and
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Lixin He and Qiaobao Zhang and Yan Yu},
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title = {{Simultaneous Catalytic Acceleration of White Phosphorus Polymerization
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and Red Phosphorus Potassiation for High-Performance Potassium-Ion
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Batteries}},
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journal = {Adv. Mater. (Deerfield Beach Fla,)},
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year = 2024,
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volume = 36,
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number = 3,
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pages = {e2306512},
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doi = {10.1002/adma.202306512},
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abstract = {Red phosphorus (P) as an anode material of potassium-ion batteries
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possesses ultra-high theoretical specific capacity (1154{~}mAh{~}g-1
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). However, owing to residual white P during the preparation and
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sluggish kinetics of K-P alloying limit its practical application.
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Seeking an efficient catalyst to address the above problems is crucial
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for the secure preparation of red P anode with high performance.
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Herein, through the analysis of the activation energies in white P
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polymerization, it is revealed that the highest occupied molecular
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orbital energy of I2 (-7.40{~}eV) is in proximity to P4 (-7.25{~}eV),
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and the lowest unoccupied molecular orbital energy of I2 molecule
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(-4.20{~}eV) is lower than that of other common non-metallic molecules
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(N2 , S8 , Se8 , F2 , Cl2 , Br2 ). The introduction of I2 can thus
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promote the breaking of the P-P bond and accelerate the polymerization
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of white P molecules. Besides, the ab initio molecular dynamics
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simulations show that I2 can enhance the kinetics of P-K alloying. The
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as-obtained red P/C composites with I2 deliver excellent cycling
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stability (358{~}mAh{~}g-1 after 1200 cycles at 1{~}A{~}g-1 ). This
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study establishes catalysis as a promising pathway to tackle the
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challenges of P anode for alkali metal ion batteries.},
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}
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@Article{Jin_npjComputMater_2024_v10_p23,
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author = {Gan Jin and Lixin He},
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title = {{Peculiar band geometry induced giant shift current in ferroelectric
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SnTe monolayer}},
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journal = {npj Comput. Mater},
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year = 2024,
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volume = 10,
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number = 1,
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pages = 23,
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doi = {10.1038/s41524-024-01213-w},
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abstract = {AbstractThe bulk photovoltaic effect (BPVE) occurs when homogeneous
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noncentrosymmetric materials generate photocurrent or photovoltage
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under illumination. The intrinsic contribution to this effect is known
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as the shift current effect. We calculate the shift current
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conductivities of the ferroelectric SnTe monolayer using first-
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principles methods. Our results reveal a giant shift-current
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conductivity near the valley points in the SnTe monolayer. More
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remarkably, the linear optical absorption coefficient at this energy
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is very small, resulting in an enormous Glass coefficient that is four
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orders of magnitude larger than that of BaTiO3. To understand these
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giant shift-current effects, we employ a three-band model and find
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that they arise from the nontrivial energy band geometries near the
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valley points, where the shift-vector diverges. This serves as a
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prominent example highlighting the crucial role of band geometry in
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determining the fundamental properties of solids.},
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}
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@Article{Pang_PhysRevMater_2024_v8_p43403,
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author = {Hongsheng Pang and Gan Jin and Lixin He},
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title = {{Tuning of Berry-curvature dipole in TaAs slabs: An effective route to
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enhance the nonlinear Hall response}},
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journal = {Phys, Rev, Mater.},
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year = 2024,
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volume = 8,
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number = 4,
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pages = 43403,
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doi = {10.1103/PhysRevMaterials.8.043403},
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abstract = {In materials without inversion symmetry, Berry curvature dipole (BCD)
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arises from the uneven distribution of Berry curvature in momentum
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space. This leads to nonlinear anomalous Hall effects even in systems
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with preserved time-reversal symmetry. A key goal is to engineer
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systems with prominent BCD near the Fermi level. Notably, TaAs, a
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type-I Weyl semimetal, exhibits substantial Berry curvature but a
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small BCD around the Fermi level. In this study, we employed first-
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principles methods to comprehensively investigate the BCD in TaAs. Our
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findings reveal significant cancellation effects not only within
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individual Weyl points but crucially, among distinct Weyl point pairs
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in bulk TaAs. We propose a strategic approach to enhance the BCD in
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TaAs by employing a layer-stacking technique. This greatly amplifies
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the BCD compared to the bulk material. By tuning the number of slab
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layers, we can selectively target specific Weyl point pairs near the
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Fermi level, while quantum confinement effects suppress contributions
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from other pairs, mitigating cancellation effects. Especially, the BCD
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of an 8-layer TaAs slab surpasses the bulk value near the Fermi level
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by orders of magnitude.},
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}
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@Article{Zhao_NanoLett_2024_v24_p5513,
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author = {Zhenzhu Zhao and Mulin Sun and Yuyang Ji and Kaitian Mao and Zongming
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Huang and Chengjian Yuan and Yuqian Yang and Honghe Ding and Yingguo
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Yang and Yu Li and Wenjing Chen and Junfa Zhu and Jing Wei and Jixian
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Xu and Watcharaphol Paritmongkol and Antonio Abate and Zhengguo Xiao
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and Lixin He and Qin Hu},
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title = {{Efficient Homojunction Tin Perovskite Solar Cells Enabled by Gradient
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Germanium Doping}},
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journal = {Nano Lett.},
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year = 2024,
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volume = 24,
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number = 18,
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pages = {5513--5520},
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doi = {10.1021/acs.nanolett.4c00646},
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abstract = {P-type self-doping is known to hamper tin-based perovskites for
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developing high-performance solar cells by increasing the background
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current density and carrier recombination processes. In this work, we
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propose a gradient homojunction structure with germanium doping that
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generates an internal electric field across the perovskite film to
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deplete the charge carriers. This structure reduces the dark current
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density of perovskite by over 2 orders of magnitude and trap density
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by an order of magnitude. The resultant tin-based perovskite solar
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cells exhibit a higher power conversion efficiency of 13.3{\%} and
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excellent stability, maintaining 95{\%} and 85{\%} of their initial
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efficiencies after 250 min of continuous illumination and 3800 h of
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storage, respectively. We reveal the homojunction formation mechanism
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using density functional theory calculations and molecular level
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characterizations. Our work provides a reliable strategy for
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controlling the spatial energy levels in tin perovskite films and
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offers insights into designing intriguing lead-free perovskite
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optoelectronics.},
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}
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@Article{Achar_JPhysChemC_2021_v125_p14874,
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author = {Siddarth K. Achar and Linfeng Zhang and J. Karl Johnson},
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title = {{Efficiently Trained Deep Learning Potential for Graphane}},

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