6 papers
Atomic-scale phase-field modeling with dopants: Stochastic self-consistent harmonic approximation with fractional site occupancy
Kairi Masuda, Yu Kumagai
Phase-field modeling has achieved great success in predicting pattern formation in materials, such as the formation of ferroelectric domains. However, because it is typically based…
Oxygen-deficiency-driven phase segregation enables enhanced hole transport in amorphous tellurium oxides
Rafael Costa-Amaral, Yu Kumagai
Amorphous oxide semiconductors allow scalable electronics, yet high-mobility p-type counterparts remain rare because O- valence bands are typically deep and spatially localized…
Atomic-scale phase-field modeling for 2D ferroelectrics including non-Gaussian fluctuations
Kairi Masuda, Yu Kumagai
Atomic-scale phase-field modeling extends the phase-field framework down to the level of individual atoms by treating the probability density of atomic vibrations as a field variab…
Investigation of Hole Dopability in Oxygen -Dominated Bands
Thi Ngoc Huyen Vu, Yu Kumagai
The development of -type oxide semiconductors remains impeded by the inherently low-lying valence-band maximum (VBM) dominated by O-2 states. A prevailing approach to mitigat…
Exploring Intrinsic and Extrinsic -type Dopability of Atomically Thin -TeO from First Principles
Rafael Costa-Amaral, Soungmin Bae, Vu Thi Ngoc Huyen +1
Two-dimensional (2D) -TeO has gained attention as a promising material for optoelectronic and power device applications, thanks to its transparency and high hole mobility.…
Native defects and -type dopability in transparent -TeO: A first-principles study
Vu Thi Ngoc Huyen, Soungmin Bae, Rafael Costa-Amaral +1
Although -TeO is a promising -type transparent conducting oxide (TCO) due to the large optical gap ( 3.7 eV) and a light effective hole mass, its hole dopability s…