Engineering Point Defects in MoS2 for Tailored Material Properties using Large Language Models

Fuente: arXiv

Enregistré dans:

Détails bibliographiques
Auteurs principaux:	Al-Maeeni, Abdalaziz, Derkach, Denis, Ustyuzhanin, Andrey
Format:	Preprint
Publié:	2025
Sujets:	Materials Science Computational Physics
Accès en ligne:	Acceder al recurso
Tags:	Ajouter un tag Pas de tags, Soyez le premier à ajouter un tag!

Documents similaires

Photoluminescence-Based Gas Sensing with MoS2 Monolayers
par: Ngo, Gia Quyet, et autres
Publié: (2024)

Point Defects Limited Carrier Mobility in Janus MoSSe monolayer
par: Bao, Nguyen Tran Gia, et autres
Publié: (2025)

Exploring the Expertise of Large Language Models in Materials Science and Metallurgical Engineering
par: Bajan, Christophe, et autres
Publié: (2025)

Electric Transport Properties in the 2D-MoS2
par: Vainberg, V. V., et autres
Publié: (2021)

Defect-modified acoustic phonons in a single layer of MoS2
par: Radic, Aleksandar, et autres
Publié: (2025)

A follow-up on the sulphur atom popping model for MoS$_2$ memristor
par: Mitra, Sanchali, et autres
Publié: (2025)

Probing the Relationship between Defects and Enhanced Mobility in MoS2 Monolayers Grown by Mo Foil
par: Majumder, Sudipta, et autres
Publié: (2024)

Electronic Properties of Electroactive Ferrocenyl-Functionalized MoS2
par: Lê, Trung Nghia Nguyên, et autres
Publié: (2024)

Large Language Models for Material Property Predictions: elastic constant tensor prediction and materials design
par: Liu, Siyu, et autres
Publié: (2024)

Machine Learning Interatomic Potentials Enable Molecular Dynamics Simulations of Doped MoS2
par: Faiyad, Abrar, et autres
Publié: (2025)

Investigation of resistive switching in Au/MoS2/Au using Reactive Molecular Dynamics and ab-initio quantum transport calculations
par: Amaram, Ashutosh Krishna, et autres
Publié: (2024)

Doping-Induced Enhancement of Hydrogen Evolution at MoS2 Electrodes
par: Hanslin, Sander Ø., et autres
Publié: (2024)

Simulation on the Miniaturization and Performance Improvement Study of Gr/MoS2 Based Vertical Field Effect Transistor
par: Ghosh, Sirsendu, et autres
Publié: (2025)

Understanding Substrate Effects on Two-Dimensional MoS2 Growth: a Kinetic Monte Carlo Approach
par: Aldana, Samuel, et autres
Publié: (2024)

An atomic-scale perspective on individual thiol-terminated molecules anchored to single S vacancies in MoS$_2$
par: Simon, J. Rika, et autres
Publié: (2024)

Quantitative predictions of the thermal conductivity in transition metal dichalcogenides: The impact of point defects in MoS$_2$ and WS$_2$ monolayers
par: Mahendran, Srinivisan, et autres
Publié: (2023)

Defect-Engineered Multifunctionality in Cu-Doped Bi2Te2: Interplay of Thermoelectric, Piezoelectric, and Optoelectronic Properties from First-Principles Insights
par: Javed, Muhammad Usman, et autres
Publié: (2025)

Multi-property directed generative design of inorganic materials through Wyckoff-augmented transfer learning
par: Yamazaki, Shuya, et autres
Publié: (2025)

Effects of CVD Growth Parameters on Global and Local Optical Properties of MoS$_2$ Monolayers
par: Senkić, A., et autres
Publié: (2022)

From Structural Stability to Electronic Flexibility: Unveiling Strain-induced Effects in a MoS$_2$/Perylene Orange Hybrid System
par: Miloudi, Mohammed El Amine, et autres
Publié: (2024)

Thermal Conductivity Limits of MoS$_2$ and MoSe$_2$: Revisiting High-Order Anharmonic Lattice Dynamics with Machine Learning Potentials
par: Kocabas, Tugbey, et autres
Publié: (2025)

Defects and Impurity Properties of VN precipitates in ARAFM Steels: Modelling using a Universal Machine Learning Potential and Experimental Validation
par: Stroud, R. S., et autres
Publié: (2025)

Unoccupied bands in the molybdenum dichalcogenides MoS$_2$, MoSe$_2$, and MoTe$_2$
par: Jobst, J., et autres
Publié: (2025)

Interlayer dislocations in multilayer and bulk MoS${}_2$
par: Soltero, Isaac, et autres
Publié: (2024)

Mo Atom Rearrangement Drives Layer-Dependent Reactivity in Two-Dimensional MoS2
par: Wang, Zifan, et autres
Publié: (2025)

Dielectric permittivity extraction of MoS$_2$ nanoribbons using THz nanoscopy
par: Lassen, Henrik B., et autres
Publié: (2025)

Large-Scale Integrated Vector-Matrix Multiplication Processor Based on Monolayer MoS2
par: Marega, Guilherme Migliato, et autres
Publié: (2023)

Influence of Rhenium Concentration on Charge Doping and Defect Formation in MoS2
par: Munson, Kyle T., et autres
Publié: (2023)

Characterization of Crystal Properties and Defects in CdZnTe Radiation Detectors
par: Ballester, Manuel, et autres
Publié: (2024)

Autonomous Fabrication of Tailored Defect Structures in 2D Materials using Machine Learning-enabled Scanning Transmission Electron Microscopy
par: Wu, Zijie, et autres
Publié: (2025)

Excitation laser energy dependence of the gap-mode TERS spectra of WS$_2$ and MoS$_2$ on silver
par: Krayev, Andrey, et autres
Publié: (2024)

Epitaxially defined Luttinger liquids on MoS$_2$ bicrystals
par: Deng, Bingchen, et autres
Publié: (2024)

Analytical photoresponses of Schottky contact MoS2 phototransistors
par: Wei, Jianyong, et autres
Publié: (2024)

Reduction in Thermal Conductivity of Monolayer MoS2 by Large Mechanical Strains for Efficient Thermal Management
par: Liu, Jun, et autres
Publié: (2024)

Unlocking high coercivity at room temperature in phase modified MoS$_2$
par: Chowdhry, Zainab, et autres
Publié: (2025)

Ferroelectric Control of Interlayer Excitons in 3R-MoS$_{2}$ / MoSe$_{2}$ Heterostructures
par: Schwandt-Krause, Johannes, et autres
Publié: (2025)

Particle-Particle Random Phase Approximation for Predicting Correlated Excited States of Point Defects
par: Li, Jiachen, et autres
Publié: (2024)

Hop-Decorate: An Automated Atomistic Workflow for Generating Defect Transport Data in Chemically Complex Materials
par: Hatton, Peter, et autres
Publié: (2025)

Effect of Concentration Fluctuations on Material Properties of Disordered Alloys
par: Liang, Han-Pu, et autres
Publié: (2025)

Reevaluating the electrical impact of atomic carbon impurities in MoS2
par: Ramsey, James, et autres
Publié: (2025)

if (filemtime($filename) + $maxlifetime < time()) { unlink($filename); $count++; } } return $count; } /** * A function that is called internally when session data is to be saved. * * @param string $sessId The current session ID * @param string $data The session data to write * * @return bool */ protected function saveSession($sessId, $data): bool { $sessFile = $this->path . '/sess_' . $sessId; if ($handle = fopen($sessFile, 'w')) { $return = false; // Lock the file for exclusive access to avoid issues with multiple // processes writing session simultaneously: if (flock($handle, LOCK_EX)) { $return = fwrite($handle, $data); // Make sure that there's no trailing data by truncating the file to // the correct length: ftruncate($handle, strlen($data)); fflush($handle); flock($handle, LOCK_UN); } fclose($handle); if ($return !== false) { return true; } } // If we got this far, something went wrong with the file output... // It is tempting to throw an exception here, but this code is called // outside of the context of exception handling, so all we can do is // echo a message.

// Anecdotal testing Today and Yesterday seems to indicate destroy() // is called by the garbage collector and everything is good. // Something to keep in mind though. return 0; } /** * Write function that is called when session data is to be saved. * * @param string $sessId The current session ID * @param string $data The session data to write * * @return bool */ public function write($sessId, $data): bool { if ($this->writesDisabled) { return true; } return $this->saveSession($sessId, $data); } /** * A function that is called internally when session data is to be saved. * * @param string $sessId The current session ID * @param string $data The session data to write * * @return bool */ abstract protected function saveSession($sessId, $data): bool; }

* * @return void */ public function writeClose() { // The assumption is that we're using PHP's ext/session. // session_write_close() will actually overwrite $_SESSION with an // empty array on completion -- which leads to a mismatch between what // is in the storage object and $_SESSION. To get around this, we // temporarily reset $_SESSION to an array, and then re-link it to // the storage object. // // Additionally, while you _can_ write to $_SESSION following a // session_write_close() operation, no changes made to it will be // flushed to the session handler. As such, we now mark the storage // object isImmutable. $storage = $this->getStorage(); if (! $storage->isImmutable()) { $_SESSION = $storage->toArray(true); session_write_close(); $storage->fromArray($_SESSION); $storage->markImmutable(); } } /** * Attempt to set the session name * * If the session has already been started, or if the name provided fails * validation, an exception will be raised. * * @param string $name * @return SessionManager * @throws Exception\InvalidArgumentException */ public function setName($name) { if ($this->sessionExists()) { throw new Exception\InvalidArgumentException( 'Cannot set session name after a session has already started'

Environment & details:

GET Data empty

POST Data empty

Files empty

Key	Value
language	"fr"
ui	"standard"
VUFIND_SESSION	"6fecb7c15b412cf4353741a5ef93f8cf"

Session

Key	Value
__Laminas	array:2 [`"_REQUEST_ACCESS_TIME" => 1790846170.8281 "_VALID" => array:1 [ "Laminas\Session\Validator\Id" => "6fecb7c15b412cf4353741a5ef93f8cf" ]`]
SessionState	Laminas\Stdlib\ArrayObject {#938}
FlashMessenger	Laminas\Stdlib\ArrayObject {#1433}
SessionHelper	Laminas\Stdlib\ArrayObject {#1759}

Server/Request Data

Key	Value
REDIRECT_VUFIND_LOCAL_DIR	"/usr/local/vufind/local"
REDIRECT_HTTPS	"on"
REDIRECT_SSL_TLS_SNI	"info.umar.mx"
REDIRECT_STATUS	"200"
VUFIND_LOCAL_DIR	"/usr/local/vufind/local"
HTTPS	"on"
SSL_TLS_SNI	"info.umar.mx"
HTTP_ACCEPT	"/"
HTTP_USER_AGENT	"Mozilla/5.0 AppleWebKit/537.36 (KHTML, like Gecko; compatible; ClaudeBot/1.0; +claudebot@anthropic.com)"
HTTP_COOKIE	"language=fr; ui=standard; VUFIND_SESSION=6fecb7c15b412cf4353741a5ef93f8cf"
HTTP_ACCEPT_ENCODING	"gzip, br, zstd, deflate"
HTTP_HOST	"info.umar.mx"
PATH	"/usr/local/sbin:/usr/local/bin:/usr/sbin:/usr/bin:/snap/bin"
SERVER_SIGNATURE	"<address>Apache/2.4.66 (Ubuntu) Server at info.umar.mx Port 443</address>\n"
SERVER_SOFTWARE	"Apache/2.4.66 (Ubuntu)"
SERVER_NAME	"info.umar.mx"
SERVER_ADDR	"200.23.222.19"
SERVER_PORT	"443"
REMOTE_ADDR	"216.73.216.147"
DOCUMENT_ROOT	"/usr/local/vufind/public"
REQUEST_SCHEME	"https"
CONTEXT_PREFIX	""
CONTEXT_DOCUMENT_ROOT	"/usr/local/vufind/public"
SERVER_ADMIN	"admin@localhost"
SCRIPT_FILENAME	"/usr/local/vufind/public/index.php"
REMOTE_PORT	"40160"
REDIRECT_URL	""" /Record/\n arxiv_https___arxiv_org_abs_2501_17279/Similar """
GATEWAY_INTERFACE	"CGI/1.1"
SERVER_PROTOCOL	"HTTP/1.1"
REQUEST_METHOD	"GET"
QUERY_STRING	""
REQUEST_URI	"/Record/%0Aarxiv_https___arxiv_org_abs_2501_17279/Similar"
SCRIPT_NAME	"/index.php"
PHP_SELF	"/index.php"
REQUEST_TIME_FLOAT	1790846170.8208
REQUEST_TIME	1790846170

Environment Variables empty

Registered Handlers

0. Whoops\Handler\PrettyPageHandler