We studied the initial reaction mechanism of Zn precursors, namely, di-methylzinc (Zn(CH3)2, DMZ) and diethylzinc (Zn(C2H5)2, DEZ), for zinc oxide thin-film growth on a Si (001) surface using density functional theory. We calculated the migration and reaction energy barriers for DMZ and DEZ on a fully hydroxylized Si (001) surface. The Zn atom of DMZ or DEZ was adsorbed on an O atom of a hydroxyl (-OH) due to the lone pair electrons of the O atom on the Si (001) surface. The adsorbed DMZ or DEZ migrated to all available surface sites, and rotated on the O atom with low energy barriers in the range of 0.00-0.13 eV. We considered the DMZ or DEZ reaction at all available surface sites. The rotated and migrated DMZs reacted with the nearest -OH to produce a uni-methylzinc (-ZnCH3, UMZ) group and methane (CH4) with energy barriers in the range of 0.53-0.78 eV. In the case of the DEZs, smaller energy barriers in the range of 0.21-0.35 eV were needed for its reaction to produce a uni-ethylzinc (-ZnC2H5, UEZ) group and ethane (C2H6). Therefore, DEZ is preferred to DMZ due to its lower energy barrier for the surface reaction.

Adsorption of a water molecule on a Si (001) surface and its dissociation were studied using density functional theory to study the distribution of -OH fragments on the Si surface. The Si (001) surface was composed of Si dimers, which buckle in a zigzag pattern below the order-disorder transition temperature to reduce the surface energy. When a water molecule approached the Si surface, the O atom of the water molecule favored the down-buckled Si atom, and the H atom of the water molecule favored the up-buckled Si atom. This is explained by the attractions between the negatively charged O of the water and the positively charged down-buckled Si atom and between the positively charged H of the water and the negatively charged up-buckled Si atom. Following the adsorption of the first water molecule on the surface, a second water molecule adsorbed on either the inter-dimer or intra-dimer site of the Si dimer. The dipole-dipole interaction of the two adsorbed water molecules led to the formation of the water dimer, and the dissociation of the water molecules occurred easily below the order-disorder transition temperature. Therefore, the 1/2 monolayer of -OH on the water-terminated Si (001) surface shows a regular distribution. The results shed light on the atomic layer deposition process of alternate gate dielectric materials, such as HfO2.

Density functional theory was utilized to investigate the growth of an indium nanowire on a Si (001) buckled surface. A site between the edge of two Si dimers is most favorable when the first In atom is adsorbed on the surface at an adsorption energy level of 2.26 eV. The energy barriers for migration from other sites to the most favorable site are low. When the second In atom is adsorbed next to the first In atom to form an In dimer perpendicular to the Si dimer row, the adsorption energy is the highest among all adsorption sites. The third In atom prefers either of the sites next to the In dimer along the In dimer direction. The fourth In atom exhibited the same tendency showed by the second atom. The second and fourth In adsorption energy levels are higher than the first and third levels as the In atoms consume the third valence electron by forming In dimers. Therefore, the In nanowire grows perpendicular to the Si dimer row on the Si (001) surface, as it satisfies the bonding of the three valence electrons of the In atoms.

TiC(001) 면위에 Mg 금속을 단원자층으로 증착시킨 후 산화 및 열처리 과정을 거쳐서 MgO 초박막을 성장시키고, 성장된 MgO 막의 전자상태 및 표면포논을 UPS, XPS 및 HREELS를 사용하여 측정하였다. 전도성 기판위에 epitaxial 산화물막을 성장시킨 후 성장된 막의 전자구조 및 표면포논을 측정함으로써 벌크에서 분리된 2차원적 특성을 갖는 '표면 모델'의 물성을 연구하고자 하였는데, 이러한 '표면모델'은 잘 배열된 원자구조를 얻을 수 있고 두께가 충분히 얇아서 전하축적을 피할 수 있기 때문이다. 기판으로는 MgO와 같은 암염형 결정구조를 갖고 있고, 격자상수 차이가 2.6% 로서 매우 작으며, 비저항이 매우 낮은 전이 금속 탄화물 중의 하나인 TiC(001) 면을 사용하였다. TiC(001)면에 증착된 MgO층의 UPS He-l 스펙트럼을 측정한 결과 O2p및 XPS스펙트럼은 열처리를 전후로 하여 변하지 않았으며, 이로부터 상온에서 산소의 확산만으로 MgO 상이 형성됨을 알 수 있었다. MgO초박막의 표면 포논을 HREELS를 사용하여 검출하였다. 거시적 포논중에서 F-K 파 및 Rayleigh 모드가 관찰되었는데, F-k파는 MgO막의 2차원성으로 인하여 벌크의 경우보다 높은 진동 에너지를 갖고 있었고 Rayleigh모드는 벌크 MgO와 유사한 분산관계를 보였다. 미시적 포논중에서 Wallis(S2)모드가 측정되었는데, 그 진동에너지는 벌크에서와 같고 off-specular방향에서도 소멸되지 않았다.