arXiv subjects

Soungmin Bae

Publications and source records attributed to Soungmin Bae.

5 recordsLinked to original sources

arXiv2026

Substrate-Mediated Persistent Photodoping in WSe2/hBN Field-Effect Transistors Enabled by Defect States in SiO2

Photodoping plays an important role in determining the optoelectronic response of two-dimensional semiconductor devices; however, the origin of the responsible trap states remains unclear. In this work, we investigate UV-induced photodoping in multilayer WSe2 field-effect transistors (FETs) based on WSe2/hBN heterostructures on SiO2/p-Si substrates. Wavelength-dependent measurements reveal pronounced n-type photodoping under 405 nm illumination, whereas the effect is orders of magnitude weaker under 640 nm excitation and for p-type photodoping. Furthermore, when the SiO2 layer is removed, both n-type and p-type photodoping are strongly suppressed, demonstrating that the oxide layer is essential for persistent photodoping. Analysis of defect-state distributions in amorphous SiO2, together with first-principles calculations for hBN defects, shows that the experimental observations cannot be explained by defects in hBN. Instead, the results indicate that defect states in the SiO2 substrate act as charge reservoirs that facilitate charge transfer and long-term carrier trapping. These findings highlight the dominant role of substrate-related trap states in UV-induced photodoping and photogating behavior in WSe2 FET devices.

cond-mat.mes-hall↗

arXiv2025

Machine Learning Prediction of Charged Defect Formation Energies from Crystal Structures

Recent advances in materials informatics have expanded the number of synthesizable materials. However, screening promising candidates, such as semiconductors, based on defect properties remains challenging. This is primarily due to the lack of a general framework for predicting defect formation energies in multiple charge states from structural data. In this Letter, we present a protocol, namely data normalization, Fermi level alignment, and treatment of perturbed host states, and validate it by accurately predicting oxygen vacancy formation energies in three charge states using a single model. We also introduce a joint machine-learning model that integrates defect formation energies and band-edge predictions for virtual screening. Using this framework, we identify 89 hole-dopable oxides, including BaGaSbO, a potential ambipolar photovoltaic material. Our protocol is expected to become a standard approach for machine-learning studies on point defect formation energies.

cond-mat.mtrl-sci↗

arXiv2024

Exploring Intrinsic and Extrinsic $p$-type Dopability of Atomically Thin $β$-TeO$_2$ from First Principles

Two-dimensional (2D) $β$-TeO$_2$ has gained attention as a promising material for optoelectronic and power device applications, thanks to its transparency and high hole mobility. However, the underlying mechanism behind its $p$-type conductivity and dopability remains unclear. In this study, we investigate the intrinsic and extrinsic point defects in monolayer and bilayer $β$-TeO$_2$, the latter of which has been experimentally synthesized, using the HSE+D3 hybrid functional. Our results reveal that most intrinsic defects are unlikely to contribute to $p$-type doping in 2D $β$-TeO$_2$. Moreover, Si contamination could further impair $p$-type conductivity. Since the point defects do not contribute to $p$-type conductivity, we propose two possible mechanisms for hole conduction: hopping conduction via localized impurity states, and substrate effects. We also explored substitutional $p$-type doping in 2D $β$-TeO$_2$ with 10 trivalent elements. Among these, the Bi dopant is found to exhibit a relatively shallow acceptor transition level. However, most dopants tend to introduce deep localized states, where hole polarons become trapped at Te's lone pairs. Interestingly, monolayer $β$-TeO$_2$ shows potential advantages over bilayers due to reduced self-compensation effects for $p$-type dopants. These findings provide valuable insights into defect engineering strategies for future electronic applications involving 2D $β$-TeO$_2$.

cond-mat.mes-hall↗

arXiv2024

Native defects and $p$-type dopability in transparent $\beta$-TeO$_2$: A first-principles study

Although $\beta$-TeO$_2$ is a promising $p$-type transparent conducting oxide (TCO) due to the large optical gap ($\sim$ 3.7 eV) and a light effective hole mass, its hole dopability still remains unexplored. In this work, electronic structure of $\beta$-TeO$_2$ and its point defects are investigated using the HSEsol functional with the band-gap-tuned mixing parameter. Our calculations reveal that $\beta$-TeO$_2$ exhibits a significant difference between the fundamental and optical band gaps because lower energy optical transitions are dipole forbidden. Additionally, it has a low hole effective mass, especially in-plane. The point defect calculations show that $\beta$-TeO$_2$ is intrinsically an insulator. From systematic calculations of the trivalent dopants as well as hydrogen, Bi doping is suggested as the best candidate as an acceptor dopant. This work paves the way for the material design of the $p$-type $\beta$-TeO$_2$.

cond-mat.mtrl-sci↗

arXiv2020

Valley Depolarization in Monolayer Transition-Metal Dichalcogenides with Zone-Corner Acoustic Phonons

Although single-layer transition-metal dichalcogenides with novel valley functionalities are promising candidate to realize valleytronic devices, the essential understanding of valley depolarization mechanisms is still incomplete. Based on pump-probe experiments performed for MoSe2 and WSe2 monolayers and corroborating analysis from density functional calculations, we demonstrate that coherent phonons at the K-point of the Brillouin zone can effectively mediate the valley transfer of electron carriers. In the MoSe2 monolayer case, we identify this mode as the flexural acoustic ZA(K) mode, which has broken inversion symmetry and thus can enable electron spin-flip during valley transfer. On the other hand, in the monolayer WSe2 case where spin-preserving inter-valley relaxations are preferred coherent LA(K) phonons with even inversion symmetry are efficiently generated. These findings establish that, while the specifics of inter-valley relaxations depend on the spin alignments of energy bands, the K-point phonons should be taken into account as an effective valley depolarization pathway in transition metal dichalcogenide monolayers.

cond-mat.mes-hall↗