A theoretical study on the metal contacts of monolayer gallium nitride (GaN)

Modulating the Schottky barrier of MXenes/2D SiC contacts via functional groups and biaxial strain: a first-principles study

“…S4(a), ESI†). 38 This leads us to consider the Ti 3 C 2 O 2 /SiC (B) configuration. As shown in Fig.…”

Chemical Vapor Deposition Growth of Vertical MoS2 Nanosheets on p-GaN Nanorods for Photodetector Application

“…As for the geometry optimization, the Brillouin zone was sampled by 5 × 5 × 1 Monk horst-Pack k -point meshes, whereas 8 × 8 × 1 k-point meshes were used to calculate the electronic properties. During the calculation, ten atomic layer thickness of GaN were chosen to simulate the bulk GaN crystal, since the calculated results would reveal little change beyond this thickness, where the skill was commonly employed in the previous reports. , …”

“…During the calculation, ten atomic layer thickness of GaN were chosen to simulate the bulk GaN crystal, since the calculated results would reveal little change beyond this thickness, where the skill was commonly employed in the previous reports. 50,51 The top-and side-views of the most stable atomic geometries of monolayer (002) MoS 2 on GaN (001), (010), and (100) planes are illustrated in Figure S4. The obtained optimized distances between MoS 2 and the three GaN planes are 2.75 Å, 2.62 and 2.53 Å, respectively, which are larger than the S−Ga (2.34 Å) and S−N (1.62 Å) bond lengths, 52,53 indicating the van der Waals interaction between MoS 2 and GaN surfaces in the three strucutures.…”

First principles study of Schottky barriers at Ga2O3(100)/metal interfaces

“…For Ni, Pd, Cu and Pt metals, which are all with face-centered cubic structures, (111) face is the natural growth face and the most commonly used one in the experiment and rst principles calculations. [20][21][22] While Mg metal has a hexagonal close packed structure, (0001) face is the most commonly used. 23 A vacuum layer of 15Å is set to ensure decoupling between neighboring slabs.…”