Abnormal behavior of preferred formation of the cationic vacancies from the interior in a γ-GeSe monolayer with the stereo-chemical antibonding lone-pair state

Electric-Field-Induced Room-Temperature Antiferroelectric–Ferroelectric Phase Transition in van der Waals Layered GeSe

(2022) Zhao Guan et al.   ACS Nano

Effects of Defect on Work Function and Energy Alignment of PbI2: Implications for Solar Cell Applications

(2022) Hongfei Chen et al.   CHEMISTRY OF MATERIALS

Ultra‐Thin GeSe/WS 2 Vertical Heterojunction with Excellent Optoelectronic Performances

(2022) Bing Yan et al.   Advanced Optical Materials

Oxygen deficient α-MoO3 with enhanced adsorption and state-quenching of H2O for gas sensing: a DFT study

(2022) Changmeng Huan et al.   Journal of Materials Chemistry C

Ultrafast Thermalization Pathways of Excited Bulk and Surface States in the Ferroelectric Rashba Semiconductor GeTe

(2022) Oliver J. Clark et al.   ADVANCED MATERIALS

Fast Intercalation of Lithium in Semi‐Metallic γ‐GeSe Nanosheet: A New Group‐IV Monochalcogenide for Lithium‐Ion Battery Application

(2022) Zheng Shu et al.   ChemSusChem

Mechanically Induced Highly Efficient Hydrogen Evolution from Water over Piezoelectric SnSe nanosheets

(2022) Shun Li et al.   Small

Highly modulated dual semimetal and semiconducting γ-GeSe with strain engineering

(2022) Changmeng Huan et al.   2D Materials

Tunable quantum gaps to decouple carrier and phonon transport leading to high-performance thermoelectrics

(2022) Yong Yu et al.   Nature Communications

An antibonding valence band maximum enables defect-tolerant and stable GeSe photovoltaics

(2021) Shun-Chang Liu et al.   Nature Communications

γ-GeSe: A New Hexagonal Polymorph from Group IV–VI Monochalcogenides

(2021) Sol Lee et al.   NANO LETTERS

Regulating Te Vacancies through Dopant Balancing via Excess Ag Enables Rebounding Power Factor and High Thermoelectric Performance in p‐Type PbTe

(2021) Hanhwi Jang et al.   Advanced Science

Ferroelectric switching in GeTe through rotation of lone-pair electrons by Electric field-driven phase transition

(2021) Kwangsik Jeong et al.   Applied Materials Today

VASPKIT: A user-friendly interface facilitating high-throughput computing and analysis using VASP code

(2021) Vei Wang et al.   COMPUTER PHYSICS COMMUNICATIONS

Vacancy defects- and strain-tunable electronic structures and magnetism in two-dimensional MoTe2: Insight from first-principles calculations

(2021) Mohammed Benali Kanoun   Surfaces and Interfaces

Bipolar Doping by Intrinsic Defects and Magnetic Phase Instability in Monolayer CrI3

(2020) Rui Wang et al.   CHEMISTRY OF MATERIALS

Surface Adsorption and Vacancy in Tuning the Properties of Tellurene

(2020) Wangping Xu et al.   ACS Applied Materials & Interfaces

Excitons and Electron–Hole Liquid State in 2D γ‐Phase Group‐IV Monochalcogenides

(2020) Nannan Luo et al.   ADVANCED FUNCTIONAL MATERIALS

Achieving band convergence by tuning the bonding ionicity in n‐type Mg 3 Sb 2

(2019) Xin Sun et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Approaching the Intrinsic Limit in Transition Metal Diselenides via Point Defect Control

(2019) Drew Edelberg et al.   NANO LETTERS

Defect-Induced Modification of Low-Lying Excitons and Valley Selectivity in Monolayer Transition Metal Dichalcogenides

(2018) Sivan Refaely-Abramson et al.   PHYSICAL REVIEW LETTERS

LOBSTER: A tool to extract chemical bonding from plane-wave based DFT

(2016) Stefan Maintz et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Highly Itinerant Atomic Vacancies in Phosphorene

(2016) Yongqing Cai et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Gate-tunable memristive phenomena mediated by grain boundaries in single-layer MoS2

(2015) Vinod K. Sangwan et al.   Nature Nanotechnology

First principles phonon calculations in materials science

(2015) Atsushi Togo et al.   SCRIPTA MATERIALIA

Unusual defect physics in CH3NH3PbI3 perovskite solar cell absorber

(2014) Wan-Jian Yin et al.   APPLIED PHYSICS LETTERS

NIR Schottky Photodetectors Based on Individual Single-Crystalline GeSe Nanosheet

(2013) Bablu Mukherjee et al.   ACS Applied Materials & Interfaces

Intrinsic Structural Defects in Monolayer Molybdenum Disulfide

(2013) Wu Zhou et al.   NANO LETTERS

Stereochemistry of post-transition metal oxides: revision of the classical lone pair model

(2011) Aron Walsh et al.   CHEMICAL SOCIETY REVIEWS

Effect of the damping function in dispersion corrected density functional theory

(2011) Stefan Grimme et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Crystal Orbital Hamilton Population (COHP) Analysis As Projected from Plane-Wave Basis Sets

(2011) Volker L. Deringer et al.   JOURNAL OF PHYSICAL CHEMISTRY A

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS